Distribution and thermophysical properties of n-heptacosane molecules confined in carbon nanotube

Abstract

Molecular dynamics (MD) simulations were performed to provide an insight about the molecule distribution and thermophysical properties of n-heptacosane confined in the (25, 25) single-walled carbon nanotube (CNT). The results show that an orderly distribution of n-heptacosane molecules along the CNT inner wall is clearly observed. Meanwhile, n-heptacosane confined in CNT exhibits an increased self-diffusion coefficient, a decreased melting point and an enhanced thermal conductivity, compared to the bulk. The simulations reveal that MD is an effective and convenient method to understand the variation characteristics of alkane-based phase change materials confined in CNT on molecular and atomic scale.

Keywords:

• molecular dynamics
• n-heptacosane
• carbon nanotube
• phase change
• confine

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The work was supported by the National Nature Science Foundation of China [grant number 51206071]; China Postdoctoral Science Foundation [grant number 2013M542125]; Hunan Provincial Natural Science Foundation of China [grant number 13JJ6040].