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 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.
Sriraman
Saravanapriyan
S
Department of Chemical Engineering and PACM, Princeton University, Princeton, New Jersey 08544, USA. rudram@princeton.edu
Kevrekidis
Ioannis G
IG
Hummer
Gerhard
G
D000465:Algorithms; D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000737:chemistry*; D017711:Nonlinear Dynamics; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D037742:Nanotubes, Carbon; D014867:Water