Effects of Electrostatic Interaction and Chirality
on the Friction Coefficient of Water Flow Inside Single-Walled Carbon
Nanotubes and Boron Nitride Nanotubes
Xingfei Wei
Tengfei Luo
10.1021/acs.jpcc.7b11657.s001
https://acs.figshare.com/articles/journal_contribution/Effects_of_Electrostatic_Interaction_and_Chirality_on_the_Friction_Coefficient_of_Water_Flow_Inside_Single-Walled_Carbon_Nanotubes_and_Boron_Nitride_Nanotubes/5929099
Water transport through carbon nanotubes
(CNTs) and boron nitride
nanotubes (BNNTs) has attracted great scientific interest because
of their potential applications in water purification and energy conversion.
Recent experiments show surprising differences of the water flow friction
coefficients in these two types of nanotubes with similar diameters,
but the mechanism is yet to be fully understood. We use molecular
dynamic simulations to model the transport process of water molecules
inside CNTs and BNNTs, and the friction coefficients are calculated
by the Green–Kubo formula. Our results show that at similar
diameters, water molecules have smaller friction coefficients in zigzag
CNTs than in zigzag BNNTs. By analyzing the potential energy landscape
inside these nanotubes, we find that in CNTs, the lack of partial
charges, and thus the absence of electrostatic interactions with water
molecules, leads to a much smoother potential energy landscape and
thus smaller water friction coefficient. Although partial charges
in armchair BNNTs also lead to electrostatic interactions with water,
the atomic arrangement in armchair nanotubes does not create local
potential energy traps, and thus the friction coefficient is smaller
than the zigzag counterparts. The result helps us understand the distinct
behaviors of water flowing through CNTs and BNNTs.
2018-02-15 00:00:00
Recent experiments show
Single-Walled Carbon Nanotubes
boron nitride nanotubes
water molecules
water friction coefficient
CNT
water flow friction coefficients
zigzag
BNNT
Boron Nitride Nanotubes Water transport
energy landscape
friction coefficients