@article{39331,
  keywords = {Kinetics, molecular-dynamics, equation, simulations, bifurcation, free-energy, monte-carlo},
  author = {Sriraman and Kevrekidis and Hummer},
  title = {Coarse nonlinear dynamics and metastability of filling-emptying transitions: Water in carbon nanotubes},
  abstract = { <p>Using a coarse-grained molecular dynamics ( CMD) approach we study the apparent nonlinear dynamics of water molecules filling or 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.</p> },
  year = {2005},
  journal = {Physical Review Letters},
  volume = {95},
  pages = {130603},
  month = {09/2005},
  isbn = {0031-9007},
  language = {English},
}