Coarse nonlinear dynamics and metastability of filling-emptying transitions : Water in carbon nanotubes
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 betw...
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| Veröffentlicht in: | Physical review letters 2005-09, Vol.95 (13), p.130603.1-130603.4, Article 130603 |
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| container_end_page | 130603.4 |
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| container_issue | 13 |
| container_start_page | 130603.1 |
| container_title | Physical review letters |
| container_volume | 95 |
| creator | SRIRAMAN, Saravanapriyan KEVREKIDIS, Ioannis G HUMMER, Gerhard |
| description | 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. |
| doi_str_mv | 10.1103/physrevlett.95.130603 |
| format | Article |
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| ispartof | Physical review letters, 2005-09, Vol.95 (13), p.130603.1-130603.4, Article 130603 |
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| subjects | Algorithms Computer Simulation Cross-disciplinary physics: materials science rheology Exact sciences and technology Kinetics Materials science Models, Chemical Nanoscale materials and structures: fabrication and characterization Nanotubes Nanotubes, Carbon - chemistry Nonlinear Dynamics Physics Thermodynamics Water - chemistry |
| title | Coarse nonlinear dynamics and metastability of filling-emptying transitions : Water in carbon nanotubes |
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