HYBRID EVENT: You can participate in person at Las Vegas or Virtually from your home or work.

4th Edition of World Nanotechnology Conference

April 25-27, 2022

April 25 -27, 2022 | Las Vegas, USA
2022 Speakers

Curvature and Temperature Effect on n-Decane Transport in Narrow Carbon Nanotubes

Zhongliang Chen, Speaker at
China University of Petroleum , China
Title : Curvature and Temperature Effect on n-Decane Transport in Narrow Carbon Nanotubes


Carbon nanotubes (CNTs) are excellent materials for advanced functional nano-elements. They have superior mechanical, electronic, and chemical properties and are widely used in many fields, such as nanomechanics, advanced electronics, biotechnology, and energy. Alkanes transport through CNTs has received widespread attention. This study aims to propose a systematic method to study the coupling effect of curvature and temperature on the n-decane transport through narrow CNTs. The OPLS (optimized potentials for liquid simulations) model and Lennard-Jones potential are used to describe the intermolecular/intramolecular interactions in a typical n-decane/CNT system. All molecular dynamics (MD) simulations are conducted in the NVT ensemble to show the dynamic of n-decane molecules in 1.08, 1.36, and 2.71 nm-diameter single-walled armchair CNTs. The Green-Kubo and Stokes-Einstein expression are combined with the MD simulations to calculate the n-decane/CNT friction coefficient, the n-decane axial self-diffusion coefficient, and viscosity in CNTs. The results show that increased curvature causes the n-decane/CNT friction coefficient to decline rapidly. However, the changes in the axial self-diffusion coefficient and viscosity are non-monotonic. On the contrary, the effect of increasing temperature is just the opposite; that is, for individual CNTs, the axial self-diffusion coefficient generally increases, and the viscosity decreases, but the friction coefficient fluctuates. We also find that the non-monotonic change between the curvature and the axial self-diffusion coefficient is substantially temperature-independent. An increase in temperature has a positive effect on the axial diffusion of n-decane molecules. However, when the curvature of carbon nanotubes is too large (the 1.08 nm-diameter CNT), there is no way to sustain this positive effect. It is worth emphasizing that even with high temperatures, a CNT with a more significant curvature does not mean that n-decane is more difficult to transport through.



Mr. Zhongliang Chen studied Petroleum engineering at the Southwest Petroleum University, China and graduated as MS in 2018. He then joined the research group of Prof. Zhangxin Chen at the College of Petroleum Engineering, China University of Petroleum (Beijing), China. Sponsored by the China Scholarship Council, he studied at University College London (UCL) as a joint PhD student from 2019 to 2020. He has published several research articles in SCI journals and participated in many important international conferences.