Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes

Phys Rev Lett. 2005 Sep 23;95(13):130603. doi: 10.1103/PhysRevLett.95.130603. Epub 2005 Sep 21.

Abstract

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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, N.I.H., Intramural
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Algorithms
  • Computer Simulation
  • Kinetics
  • Models, Chemical*
  • Nanotubes, Carbon / chemistry*
  • Nonlinear Dynamics*
  • Thermodynamics
  • Water / chemistry*

Substances

  • Nanotubes, Carbon
  • Water