Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes |
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Authors: | Sriraman Saravanapriyan Kevrekidis Ioannis G Hummer Gerhard |
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Affiliation: | Department of Chemical Engineering and PACM, Princeton University, Princeton, New Jersey 08544, USA. rudram@princeton.edu |
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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. |
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