Multiphase complex
fluids such as micelles, microemulsions, and
dispersions are ubiquitous in product formulations of foods, pharmaceuticals,
cosmetics, and fine chemicals. Quantifying how active solutes partition
in the microstructure of such multiphase fluids is necessary for designing
formulations that can optimally deliver the benefits of functional
actives. In this paper, we at first predict the structure of a heptane/butanol/sodium
dodecyl sulfate droplet in water that self-assembled to form a microemulsion
through the molecular dynamics (MD) simulation and subsequently investigate
the thermodynamic equilibrium of solute partitioning using COSMOmic.
To our knowledge, this is the first time that the MD/COSMOmic approach
is used for predicting solute partitioning in a microemulsion. The
predicted partition coefficients are compared to experimental values
derived from retention measurements of the same microemulsion. We
show that the experimental data of droplet–water partition
coefficients (K
droplet/w) can be reliably
predicted by the method that combines MD simulations with COSMOmic.
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