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

Saravanapriyan Sriraman, Ioannis G. Kevrekidis, Gerhard Hummer

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42 Scopus citations

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.

Original languageEnglish (US)
Article number130603
JournalPhysical review letters
Volume95
Issue number13
DOIs
StatePublished - Sep 23 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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