Published October 2021 | Version v1
Journal article

Accelerating water wet-dry phase transitions in a one-dimensional carbon nanotube

  • 1. School of Material Science and Physics, China University of Mining and Technology, Xuzhou 221116 (China)

Description

Highlights: • Fast water phase transitions appear in a tandem carbon nanotube. • The occupancy and transfer rate of water molecules can be tuned by the transverse electric field. Due to the electric shielding effect, achieving water wet-dry phase transitions in a one-dimensional (1D) CNT is difficult. In this article, water properties in the tandem carbon nanotubes (TCNTs) are studied and discussed with molecular dynamics simulations. Compared with water molecules in a single CNT, water molecules in the TCNT can achieve fast wet-dry phase transitions under the transverse electric field. Water occupancy in the TCNT increases with the increase of the nanojunction under no or a weak electric field. However, water occupancy in the TCNT decreases with the increase of the nanojunction under a strong electric field. With increasing the electric field, the transfer rate through the TCNT with a large nanojunction decreases sharply, while the transfer rate through the TCNT with a small nanojunction changes slightly. The interaction between water molecules and the TCNT is adopted to explain the fast wet-dry phase transitions under the transverse electric field.

Availability note (English)

Available from http://dx.doi.org/10.1016/j.chemphys.2021.111300

Additional details

Identifiers

DOI
10.1016/j.chemphys.2021.111300;
PII
S0301010421002111;

Publishing Information

Journal Title
Chemical Physics
Journal Volume
550
Journal Page Range
vp.
ISSN
0301-0104
CODEN
CMPHC2

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
54012304
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
CARBON NANOTUBES; COMPARATIVE EVALUATIONS; ELECTRIC FIELDS; INTERACTIONS; MOLECULAR DYNAMICS METHOD; PHASE TRANSFORMATIONS; SIMULATION; WATER
Descriptors DEC
CALCULATION METHODS; CARBON; ELEMENTS; EVALUATION; HYDROGEN COMPOUNDS; NANOSTRUCTURES; NANOTUBES; NONMETALS; OXYGEN COMPOUNDS

Optional Information

Copyright
Copyright (c) 2021 Elsevier B.V. All rights reserved.