相关论文: Equilibrium structures and flows of polar and nonp…
Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In…
Structural and thermal characteristics of crystalline ropes of single-wall carbon nanotubes (SWCNTs) are investigated. Novel crystalline ropes of polygonized SWCNTs produced by laser irradiation exhibit rounded-hexagonal cross sections in…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…
We perform ab initio density functional calculations to study the flow of water, methanol and dimethyl ether through nanotubes of carbon and boron nitride with different diameters and chiralities. The liquids we choose are important…
A simple 1D lattice gas model is presented, which very well describes the equilibrium and kinetic behaviors of water confined in a thin carbon nanotube found in an atomistic molecular dynamics(MD) simulation {[} Nature {\bf 414}, 188 (2001)…
In this work, by means of molecular dynamics simulations, we consider mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with the diameter of about 1.4 nm. The influence of the non-equilibrium thermal…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
The microstructure and electrical conductivity of suspensions of multi-walled carbon nanotubes (MWCNTs) in binary liquid mixtures water-1-Cyclohexyl-2-pyrrolidone (CHP) were studied in the heating and cooling cycles. The concentration of…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
Recently unusual properties of water in single-walled carbon nanotubes (CNT) with diameters ranging from 1.05 nm to 1.52 nm were observed. It was found that water in the CNT remains in an ice-like phase even when the temperature ranges…
Using a Coarse-grained Molecular Dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling/emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise…
The mechanical stability of open single wall carbon nanotubes (SWCNT) under axial stress (compression and tension) and twist has been re-examined in a search of specific tube-length and load scaling. SWCNT with different chiralities and…
The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble…
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…
The mechanical properties of the so-called `super' carbon nanotubes (STs) are investigated using classical molecular dynamics simulations. The STs are built from single walled carbon nanotubes (SWCNTs) connected by Y-like junctions forming…
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction.…
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…
A set of equations according to which the conducting medium consists of two fluids - laminar and vortex, has been obtained in the present paper by transforming MHD equations. In a similar way, an electronic fluid is assumed to consist of a…
Recent experiments about the low temperature behaviour of a Single Wall Carbon Nanotube (SWCNT) showed typical Coulomb Blockade (CB) peaks in the zero bias conductance and allowed us to investigate the energy levels of interacting…
The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a carbon nanochannel is simulated by embedding the fluid particles in a uniform…