Imperial College London

Professor Erich A. Muller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics



+44 (0)20 7594 1569e.muller Website




Miss Raluca Leonte +44 (0)20 7594 5557




409ACE ExtensionSouth Kensington Campus






BibTex format

author = {Cardenas, H and Muller, E},
doi = {10.3390/molecules24030608},
journal = {Molecules},
title = {Molecular simulation of the adsorption and diffusion in cylindrical nanopores – effect of shape and fluid-solid interactions},
url = {},
volume = {24},
year = {2019}

RIS format (EndNote, RefMan)

AB - 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.
AU - Cardenas,H
AU - Muller,E
DO - 10.3390/molecules24030608
PY - 2019///
SN - 1420-3049
TI - Molecular simulation of the adsorption and diffusion in cylindrical nanopores – effect of shape and fluid-solid interactions
T2 - Molecules
UR -
UR -
VL - 24
ER -