Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution
authors Vaz, RV; Gomes, JRB; Silva, CM
nationality International
journal JOURNAL OF SUPERCRITICAL FLUIDS
author keywords Coordination number; Ketones; Molecular dynamics simulation; Radial distribution function; Supercritical carbon dioxide; Tracer diffusion coefficient
keywords ATOM FORCE-FIELD; CARBON-DIOXIDE; MONTE-CARLO; PRESSURE RANGE; LENNARD-JONES; WIDE RANGES; HARD-SPHERE; FLUIDS; LIQUID; MODEL
abstract Molecular dynamics (MD) simulations were employed to compute tracer diffusion coefficients (D-12) of propanone, butanone, 2-pentanone and 3-pentanone in supercritical CO2, which are in quite good agreement with experimental data available in the literature. It was confirmed that D-12 is enhanced by pressure decrease, temperature increase, and solute size reduction. The radial distribution functions, spatial distribution functions, and coordination numbers derived from the simulations were further employed to understand how molecular structure specificities affect D-12. The simulations proved that the molecular structuring of the solvent around the solute is similar for all ketones, which implies their diffusivities are essentially affected by their size and volume and, to a less extent, by the position of the carbonyl group in the carbon chain. The good agreement between calculated and measured data validates the MD simulations as a cheap and fast alternative to predict D-12 values of ketones in supercritical CO2. (C) 2015 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0896-8446
year published 2016
volume 107
beginning page 630
ending page 638
digital object identifier (doi) 10.1016/j.supflu.2015.07.025
web of science category Chemistry, Physical; Engineering, Chemical
subject category Chemistry; Engineering
unique article identifier WOS:000366077100075
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