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Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions

Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, UK.
Author to whom correspondence should be addressed.
Molecules 2019, 24(3), 608;
Received: 27 December 2018 / Revised: 28 January 2019 / Accepted: 7 February 2019 / Published: 9 February 2019
(This article belongs to the Section Computational and Theoretical Chemistry)
We report on molecular simulations of model fluids composed of three tangentially bonded Lennard-Jones interaction sites with three distinct morphologies: a flexible “pearl-necklace” chain, a rigid “stiff” linear configuration, and an equilateral rigid triangular ring. The adsorption of these three models in cylindrical pores of diameters 1, 2, and 3 nm and with varying solid–fluid strength was determined by direct molecular dynamics simulations, where a sample pore was placed in contact with a bulk fluid. Adsorption isotherms of Type I, V, and H1 were obtained depending on the choice of pore size and solid–fluid strength. Additionally, the bulk-phase equilibria, the nematic order parameter of the adsorbed phase, and the self-diffusion coefficient in the direction of the pore axis were examined. It was found that both the molecular shape and the surface attractions play a decisive role in the shape of the adsorption isotherm. In general, the ring molecules showed a larger adsorption, while the fully flexible model showed the smallest adsorption. Morphology and surface strength were found to have a lesser effect on the diffusion of the molecules. An exceptional high adsorption and diffusion, suggesting an enhanced permeability, was observed for the linear stiff molecules in ultraconfinement, which was ascribed to a phase transition of the adsorbed fluid into a nematic liquid crystal. View Full-Text
Keywords: adsorption; diffusion; molecular dynamics; nanopores adsorption; diffusion; molecular dynamics; nanopores
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MDPI and ACS Style

Cárdenas, H.; Müller, E.A. Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions. Molecules 2019, 24, 608.

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