含水單壁式奈米碳管的動態行為分析

in National workshop (full text oral presentation), 國內研討會(全文口頭發表)
標題含水單壁式奈米碳管的動態行為分析
出版類型國內研討會(全文口頭發表)
出版年度2008
AuthorsWen-Tung Chien, 簡文通
會議名稱2008年奈微米熱流國際研討會
出版日期Jan 6 2008 12:0
會議地點台南
其他編號0000
中文摘要

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.

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