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Title: Prediction of diffusion coefficients of chlorophenols in water by computer simulation
Authors: Martins, Luís F. G.
Parreira, M. Cristina B.
Prates Ramalho, João P.
Morgado, Pedro
Filipe, Eduardo J. M.
Editors: McCabe, Clare
Keywords: Diffusion coefficients
Molecular dynamics
Issue Date: Jun-2015
Publisher: Elsevier
Citation: Luís F.G. Martins, M. Cristina B. Parreira, João P. Prates Ramalho, Pedro Morgado, Eduardo J.M., Filipe, Fluid Phase Equilibria 396 (2015) 9–19
Abstract: Intra-diffusion coefficients of seven chlorophenols (2-chlorophenol, 3-chlorophenol, 4-chlorophenol, 2,4-dichlorophenol, 2,6-dichlorophenol, 2,4,6-dichlorophenol and pentachlorophenol) in water were determined by computer simulation (molecular dynamics) for dilute solutions at three different temperatures and the corresponding mutual diffusion coefficients estimated. The mutual diffusion coefficients of 2-chlorophenol in water agree with the available experimental results from the literature for all the temperatures studied. From the dependence of the diffusion coefficients on temperature, diffusion activation energies were estimated for all the solutes inwater. Analyzing the radial distribution functions and spatial distribution functions of water around chlorophenols sites enable a discussion about intermolecular interactions (dominated by hydrogen bonding) between solute and solvent and its importance on the relative magnitude of diffusion coefficients. Finally the mutual diffusion coefficients obtained by simulation were correlated by the well-known Wilke–Chang equation.
Type: article
Appears in Collections:CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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