Dynamical behavior of water inside a capped single-walled carbon nanotube

Jian Ming Lu, Chun Yi Wu, Cheng Shiu Hung, Wen Tung Chien, Wang-Long Li, Chi-Chuan Hwang, Yun-Che Wang

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Dynamical behavior of water confined inside a capped single-walled carbon nanotube (SWCNT) is investigated at different temperatures via the Molecular Dynamics (MD) Simulation method. Water in a SWCNT behaves in the fashion of random walk and increases amplitudes with temperature. Moreover, the SWCNT's tip vibrates more significantly as temperature increases. The water molecules embedded nanotubes exhibit less thermal noise amplitude, indicating increases in effective stiffness in the water-nanotube composite. Further, the vibrational amplitude of a water-embedded SWCNT's tip is more noticeable during the initial transient state at the beginning of our MD simulations, and gradually decays, and reaches a steady state, as MD simulation time increases. The variation of vibrating amplitude of the SWCNT's tip increases linearly as temperature increases when no water is present inside. The tip vibration exhibits the largest amplitude when temperature is at the boiling point of water. Moreover, the tip vibration increases monotonically as temperature increases, providing information to estimate the effective Young's modulus of the water-nanotube composite. The diffusion pathways of water inside a SWCNT are also studied in terms of temperature changes.

Original languageEnglish
Title of host publication2008 Proceedings of the ASME Micro/Nanoscale Heat Transfer International Conference, MNHT 2008
Pages1129-1133
Number of pages5
DOIs
Publication statusPublished - 2008 Aug 20
Event1st ASME Micro/Nanoscale Heat Transfer International Conference, MNHT08 - Tainan, Taiwan
Duration: 2008 Jan 62008 Jan 9

Publication series

Name2008 Proceedings of the ASME Micro/Nanoscale Heat Transfer International Conference, MNHT 2008
VolumePART B

Other

Other1st ASME Micro/Nanoscale Heat Transfer International Conference, MNHT08
CountryTaiwan
CityTainan
Period08-01-0608-01-09

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Materials Science(all)
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics

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