相关论文: Why are Fluid Densities So Low in Carbon Nanotubes…

The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…

We develop a general approach to calculations of the electron spectrum of metallic multi-wall carbon nanotubes (MWNT) with arbitrary number of coaxial layers. It is based on the model with singular attractive potential of equidistant…

Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…

Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…

Spontaneous entry of water molecules inside single-wall carbon nanotubes (SWCNTs) has been confirmed by both simulations and experiments. Using molecular dynamics simulations, we have studied the thermodynamics of filling of a (6,6) carbon…

We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entropy using molecular dynamics and transition-matrix Monte Carlo…

A detailed understanding of energy transduction is crucial for achieving precise control of energy flow in complex, integrated systems. In this context, carbon nanotubes (CNTs) are intriguing model systems due to their rich,…

Molecular dynamics simulations are used to study the occupancy and flow of water through nanotubes comprised of hydrophobic and hydrophilic atoms, which are arranged on a honeycomb lattice to mimic functionalized carbon nanotubes (CNTs). We…

The complete energy expression of a deformed single-walled carbon nanotube (SWNT) is derived in the continuum limit from the local density approximation model proposed by Lenosky {\it et al.} \lbrack Nature (London) {\bf 355}, 333…

A nanoscopic simulation for an acceleration sensor is aimed based on the piezoresistive effect of carbon nanotubes (CNTs). Therefore, a compact model is built from density functional theory (DFT), compared with results of molecular dynamics…

Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…

Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…

We investigate using molecular dynamics the effect of the structure of nanoconfinement for liquids with water-like anomalies and liquid-liquid phase transition (LLPT). We find that if the confinement is in an ordered matrix of nanoparticles…

The ultra-low intershell shear strength in carbon nanotubes (CNTs) has been the primary obstacle to applications of CNTs as mechanical reinforcements. In this paper we propose a new CNT-system composed of comprising of coaxial cylindrical…

We perform a detailed analysis of the band structure, phonon dispersion, and electron-phonon coupling of three types of small-radius carbon nanotubes (CNTs): (5,0), (6,0), and (5,5) with diameters 3.9, 4.7, and 6.8 \AA respectively. The…

The viscosity of liquids under nanoconfinement remains controversial. Reports range from spontaneous solidification to no change in the viscosity at all. Here, we present thorough measurements with a small-amplitude linear atomic force…

Fluids confined within narrow channels exhibit a variety of phases and phase transitions associated with their reduced dimensionality. In this review paper, we illustrate the crossover from quasi-one dimensional to higher effective…

Carbon nanotubes (CNTs - long tubular carbon nanostructures) belong to the best electron field emitting materials. Based on the experimentally determined electron density in the dual hot filament/DC plasma deposition system the electric…

The paper aims at the development of a digital twin modelling the electrical conductivity of multi-wall carbon nanotube (MWCNT)/polymer nanocomposite. A comparative analysis is conducted for various formulations of boundary conditions in…