TY - JOUR
T1 - Coarse nonlinear dynamics and metastability of filling-emptying transitions
T2 - Water in carbon nanotubes
AU - Sriraman, Saravanapriyan
AU - Kevrekidis, Ioannis G.
AU - Hummer, Gerhard
PY - 2005/9/23
Y1 - 2005/9/23
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=27144516347&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=27144516347&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.95.130603
DO - 10.1103/PhysRevLett.95.130603
M3 - Article
C2 - 16197128
AN - SCOPUS:27144516347
SN - 0031-9007
VL - 95
JO - Physical Review Letters
JF - Physical Review Letters
IS - 13
M1 - 130603
ER -