On the diffusion of ketoprofen and ibuprofen in water: An experimental and theoretical approach

In view of its importance for the development dispersion and distribution models in environment also design removal methods from wastewaters, mobility solute-solvent interaction aqueous solutions two non-steroidal anti-inflammatory drugs (ketoprofen ibuprofen) were studied by measuring mutual diffusion coefficients each pharmaceutical water at infinitesimal concentration as a function temperature, using Taylor method. Intra-diffusion same solutes temperature range calculated Molecular Dynamics simulations. The analysis simulation trajectories allowed study structure solvent molecules around solute their interaction, which was addressed quantum mechanical (DFT) calculations. Ibuprofen presents higher coefficient than ketoprofen molecular dynamics simulations are able to predict experimental values solutes. Besides weight dimensions, these pharmaceuticals influenced interactions, seem be stronger case ketoprofen. solvation free energy obtained via DFT calculations confirms that hypothesis.