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.
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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 -