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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.
Filipe, Eduardo J. M.
|Editors: ||McCabe, Clare|
|Keywords: ||Diffusion coefficients|
|Issue Date: ||Jun-2015|
|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.|
|Appears in Collections:||CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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