Equilibrium structures and flows of polar and nonpolar liquids in different carbon nanotubes

Methane Transport through Distorted Nanochannels: Surface Roughness Beats Tortuosity

“…We only consider tubular channels, in which the surface is centered around a given curve r⃗ ( t ) (that we shall call the generatrix curve ) in 3D space, and the cross sections are restricted to circular shapes. The effects of considering CNTs with different cross sections are discussed in ref .…”

Equilibrium structures and flows of polar and nonpolar liquids and their mixtures in carbon nanotubes with rectangular cross sections

“…As said above, using MD simulations, we investigate static and dynamic behavior of polar and nonpolar model fluids and their mixtures confined by carbon nanotubes with rectangular cross sections. As in [43,44], we use a very simple model of polar fluid in which molecules are assumed to be point-like particles possessing a permanent dipole moment. These particles interact with each other via the short-range Lennard-Jones (LJ) pairwise potential…”

“…These constants, H2O and σ H2O , are taken from the well known model for water molecules [45,46], and they are equal to H2O = 1.083 × 10 −14 erg and σ H2O = 3.166 Å,respectively. As in [43,44], an effective dipole moment of the water molecule is set d w = 1.89 × 10 −18 g 1/2 cm 5/2 s −1 . An interaction between water molecules and carbon atoms of SWCNTs is described by the LJ potential similar to Eq.…”

“…However, in [41], a possibility of formation of CNTs with rectangular cross sections was discussed, and, recently, it was reported in [42] that such carbon nanotubes can be really formed. In our previous paper [43], using molecular dynamics (MD) simulations, we performed study of equilibrium behaviors and flows of polar and nonpolar liquids confined by SWCNTs with square cross section and showed that equilibrium fluid structures inside such SWCNTs and fluid flows through them can be strongly different from those in SWCNTs with circular cross sections. Nevertheless, rectangular cross sections of CNTs could have shapes dif-ferent from the square one, and equilibrium and dynamic behaviors of various fluids inside such CNTs could be significantly different from those in CNTs with square cross sections.…”