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|Title: ||On the diffusion of ketoprofen and ibuprofen in water: An experimental and theoretical approach|
|Authors: ||Mendes, Felisberto S.|
Cruz, Carlos E. M.
Martins, Rafaela N.
Ramalho, João P. P.
Martins, Luís F. G.
|Keywords: ||Non-steroidal anti-inflammatory drugs|
Taylor dispersion method
|Issue Date: ||17-Nov-2022|
|Citation: ||2. Felisberto S. Mendes, Carlos E. M. Cruz, Rafaela N. Martins, João P. Prates Ramalho, Luís F. G. Martins, “On the diffusion of ketoprofen and ibuprofen in water: An experimental and theoretical approach”, J. Chem. Thermodynamics, 2023, 178, 106955|
|Abstract: ||In view of its importance for the development of dispersion and distribution models in the environment and also
for the design of removal methods from wastewaters, the mobility and solute-solvent interaction in aqueous
solutions of two non-steroidal anti-inflammatory drugs (ketoprofen and ibuprofen) were studied by measuring
mutual diffusion coefficients of each pharmaceutical in water at infinitesimal concentration as a function of
temperature, using the Taylor dispersion method. Intra-diffusion coefficients of the same solutes in water at the
same temperature range were also calculated by Molecular Dynamics simulations. The analysis of the simulation
trajectories allowed the study of the structure of the solvent molecules around the solute and their mutual
interaction, which was also addressed by quantum mechanical (DFT) calculations. Ibuprofen presents a higher
mutual diffusion coefficient in water than ketoprofen and molecular dynamics simulations are able to predict the
experimental values for two solutes. Besides the solute molecular weight and molecular dimensions, the diffusion
coefficients of these two pharmaceuticals are influenced by the solute-solvent interactions, which seem to be
stronger in the case of ketoprofen. The solvation free energy obtained via DFT calculations confirms that
|Appears in Collections:||LAVQ-REQUIMTE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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