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

Sriraman, S., Kevrekidis, I. G., & Hummer, G. (2005). Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes. Physical Review Letters, 95(13): 130603. doi:10.1103/PhysRevLett.95.130603.

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 Creators:
Sriraman, Saravanapriyan1, Author
Kevrekidis, Ioannis G.1, Author
Hummer, Gerhard2, Author                 
Affiliations:
1External Organizations, ou_persistent22              
2Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, USA, ou_persistent22              

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Free keywords: Algorithms, Computer Simulation, Kinetics, Models, Chemical, Nanotubes, Carbon, Nonlinear Dynamics, Thermodynamics, Water
 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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Language(s): eng - English
 Dates: 2005-06-232005-02-172005-09-212005-09-25
 Publication Status: Issued
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.95.130603
BibTex Citekey: sriraman_coarse_2005
 Degree: -

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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 95 (13) Sequence Number: 130603 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1