The Journal of Chemical Physics, Volume 154, Issue 7, February 2021. Carbon nanotubes (CNTs) have a wide range of applications in nanotechnology engineering. This research aims to quantify the effect of wall vibration on n-decane molecules’ diffusion in double-walled CNTs (DWNTs) with different diameters and determine the diffusion mechanisms behind it. Molecular dynamics simulations are performed to generate mass density profiles of confined n-decane molecules. The root mean square fluctuation and mean squared displacement analyses show that the confinement suppresses n-decane molecules’ fluctuations. A self-diffusion coefficient of n-decane molecules in a 13.6 Å-diameter DWNT is the largest. However, the vibration enhancement of the n-decane molecules’ diffusion in a 27.1 Å-diameter DWNT is 207%, more extensive than that in 13.6 Å-diameter and 10.8 Å-diameter DWNTs. The n-decane–CNT attractive interactions, extreme confinement, and surface friction affect the n-decane molecules’ diffusion in CNTs with vibration.

## Authors

## Departments

## Libraries

## Recent Articles

- Q&A: How Perseverance will build on past Martian expeditions
- Atomic and electronic structure of cesium lead triiodide surfaces
- Excited state dynamics of 7-deazaguanosine and guanosine 5′-monophosphate
- Graph analysis of proton conduction pathways in scandium-doped barium zirconate
- n-decane diffusion in carbon nanotubes with vibration
- Formation of negative and positive ions in the radiosensitizer nimorazole upon low-energy electron collisions
- Sampling initial positions and momenta for nuclear trajectories from quantum mechanical distributions
- A Rosetta-based protein design protocol converging to natural sequences
- Exploring non-linear correlators on AGP
- A spectroscopic model for the low-lying electronic states of NO
- Native point defects from stoichiometry-linked chemical potentials in cubic boron arsenide
- Type-III Dirac fermions in HfxZr1−xTe2 topological semimetal candidate
- Influence of Al content and surrounding medium on the energy output of cyclotrimethylenetrinitramine (RDX)/Al/wax explosives
- Realization of tunable artificial synapse through ambipolar charge trapping in organic transistor with pentacene/poly(α-methylstyrene) architecture
- Experimental evidence of selective generation and one-way conversion of parities in valley sonic crystals
- Superconducting neural networks with disordered Josephson junction array synaptic networks and leaky integrate-and-fire loop neurons
- Study of vacuum ultraviolet emission in helium and helium/nitrogen mixtures
- Quantum-entangled drones share secure messages
- New cyclotron resonances and features of charged-particle dynamics in the presence of an intense electromagnetic wave
- Pore network model of drying with Kelvin effect