Molecule-micropore interaction potentials

Tjatjopoulos, G.J.; Feke, Donald L.; Mann, J. Adin

doi:10.1021/j100324a063

Cited by 190 publications

(144 citation statements)

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“…The potential function between argon atoms is the standard 12-6 LJ potential, with the energy and size parameters �/k B = 120 K (k B : Boltzmann's constant) and σ = 3.4 Å, multiplied by a switching function over the distance between 6.75 and 8.75 Å. Each particle interacts with a smooth cylindrical pore via an integrated LJ potential function [18]. The integral is over the position of carbon atoms on the cylindrical surface with the assumption of uniform distribution [11].…”

Section: Model Of Argon In a Carbon Nanotubementioning

confidence: 99%

Diffusivity of Liquid Argon in Carbon Nanotubes

Akiyoshi

Koga

2012

J. Phys. Soc. Jpn.

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We present molecular dynamics simulation results on the system size dependence and the tube diameter dependence of the self-diffusion coefficient of liquid argon confined in carbon nanotubes. The tube diameter is varied from 1 nm to 10 nm under the condition of fixed temperature and fixed axial pressure. Variation of the diffusion coefficient in a nanoscale diameter range is large and intricate, which is caused by a variety of underlying structures of liquid argon in the carbon nanotube. In a mesoscopic range, as the diameter is increased, the diffusion coefficient gradually increases and approaches the limiting value of the bulk liquid. The rate of approach is significantly slow compared to the rate of approach of the density to the bulk density. A main reason is found to be formation of solid like structure in the vicinity of the cylindrical wall.

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Section: Model Of Argon In a Carbon Nanotubementioning

confidence: 99%

Diffusivity of Liquid Argon in Carbon Nanotubes

Akiyoshi

Koga

2012

J. Phys. Soc. Jpn.

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“…In order for the tubule to adjust its length according to the applied pressure, the interaction with the carbon atoms are smoothed out so that the interaction between a water and the wall is a function of only the radial distance. [12] It is important to handle the long-ranged Coulombic interactions properly. In the present quasione-dimensional system, a lattice sum is taken simply by calculating over the repeated periodic cells.…”

Section: Sa025-2mentioning

confidence: 99%

Structure and Dynamics of Aqueous Solutions of Electrolytes in Confined Space

2012

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We perform isothermal-isobaric molecular dynamics simulations of aqueous solutions of potassium and chloride ions with varying tube diameter. An equilibrium state is attained within 1 ns, but the relaxation time to equilibrium is dependent on the initial arrangement of ions. When the tube diameter is larger than 1 nm, ions exchange their axial positions in few tens of picosecond to be the most stable configuration in which counterions are lined up alternately. However, ions in a tube narrower than 1 nm cannot exchange the mutual positions in axial-coordinate within an order of nano second. The axial self-diffusion coefficients are also examined. It is found that they increase with increasing the tube size once an equilibrium is attained. These results suggest the partial hydration and dehydration play a certain role in diffusion of the electrolytes in confined space like tubes and channels.

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“…Figure 10 shows the interaction potential profiles of SWCNT with CH4 and H2 using moleculenanopore interaction potential using the established potential functions for carbon cylinder of an infinite length. (Tjatjopoulos et al 1988;Murata et al 2001). …”

Section: Nanoscale Curvature Sign Dependence Of Interaction Potentialmentioning

confidence: 99%

Effect of nanoscale curvature sign and bundle structure on supercritical H2 and CH4 adsorptivity of single wall carbon nanotube

et al. 2011

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The adsorptivities of supercritical CH4 and H2 of the external and internal tube walls of single wall carbon nanotube (SWCNT) were determined. The internal tube wall of the negative curvature showed the higher adsorptivities for supercritical CH4 and H2 than the external tube wall of the positive curvature due to their interaction potential difference. Fine SWCNT bundles were prepared by the capillary force-aided drying treatment using toluene or methanol in order to produce the interstitial pore spaces having the strongest interaction potential for CH4 or H2; the bundled SWCNT showed the highest adsorptivity for supercritical CH4 and H2. It was clearly shown that these nanostructures of SWCNTs are crucial for supercritical gas adsorptivity.

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Molecule-micropore interaction potentials

Cited by 190 publications

References 0 publications

Diffusivity of Liquid Argon in Carbon Nanotubes

Diffusivity of Liquid Argon in Carbon Nanotubes

Structure and Dynamics of Aqueous Solutions of Electrolytes in Confined Space

Effect of nanoscale curvature sign and bundle structure on supercritical H2 and CH4 adsorptivity of single wall carbon nanotube

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