Phase Behavior of Ternary Mixtures of Water–Vanillin–Ethanol for Vanillin Extraction via Dissipative Particle Dynamics

Abstract

We investigated phase behavior of a mixture solution involved in the vanillin extraction via a coarse-grained simulation method, dissipative particle dynamics (DPD). The ternary mixture, which consists of water, vanillin, and ethanol, is chosen for the study. Four phases depending on different compositions of three species have been formed; micellar, lamellar, transitional, and columnar phases. Ternary phase diagrams have been constructed at 298 K and 333 K. From the diagrams, we identified an optimal range of compositions, which satisfy two important criteria; one is the solubility of vanillin in ethanol and the other is the FDA regulation for the ethanol usage. The ratios of volume percents for the optimal range are 40:20:40 and 50:20:30 for water, vanillin, and ethanol, respectively, and the systems mostly have lamellar phases. Interestingly, those compositions well follow an economic perspective in which there is the least usage of ethanol and the most extraction of vanillin.