Colloidal particle-stabilized emulsions have recently gained increasing interest as delivery systems for essential oils. Despite the use of silica particles in food and pharmaceutical applications, the formation and release of hydrophilic and hydrophobic silica particle-stabilized emulsions are still not well studied. Thus, in this study, the structures of hydrophilic (A200, A380, 244FP, and 3150) and hydrophobic (R202 and R106) silica were deeply characterized using the solid state, contact angle, and other properties that could affect the formation of emulsions. Following that, Mosla chinensis essential oil emulsions were stabilized with different types of silica, and their characteristics, particularly their release behavior, were studied. Fick’s second law was used to investigate the mechanism of release. Additionally, six mathematical models were employed to assess the experimental data of release: zero-order, first-order, Higuchi, Hixson–Crowell, Peppas, and Page models. The release mechanism of essential oils demonstrated that diffusion was the dominant mechanism, and the fitting results for the release kinetics confirmed that the release profiles were governed by the Higuchi model. The contact angle and specific surface area were the key properties that affect the release of essential oils from emulsions. Hydrophilic A200 was found to be capable of delivering essential oils more efficiently, and silica particles could be extended to achieve the controlled release of bioactives. This study showed that understanding the impact of silica particles on the release behavior provided the basis for modulating and mapping material properties to optimize the performance of emulsion products.

Essential oils (EOs) are primarily isolated from medicinal plants and possess various biological properties. However, their low water solubility and volatility substantially limit their application potential. Therefore, the aim of the current study was to improve the solubility and stability of the Mosla Chinensis (M. Chinensis) EO by forming an inclusion complex (IC) with β-cyclodextrin (β-CD). Furthermore, the IC formation process was investigated using experimental techniques and molecular modeling. The major components of M. Chinensis ‘Jiangxiangru’ EOs were carvacrol, thymol, o-cymene, and terpinene, and its IC with β-CD were prepared using the ultrasonication method. Multivariable optimization was studied using a Plackett-Burman design (step 1, identifying key parameters) followed by a central composite design for optimization of the parameters (step 2, optimizing the key parameters). SEM, FT-IR, TGA, and dissolution experiments were performed to analyze the physicochemical properties of the ICs. In addition, the interaction between EO and β-CD was further investigated using phase solubility, molecular docking, and molecular simulation studies. The results showed that the optimal encapsulation efficiency and loading capacity of EO in the ICs were 86.17% and 8.92%, respectively. Results of physicochemical properties were different after being encapsulated, indicating that the ICs had been successfully fabricated. Additionally, molecular docking and dynamics simulation showed that β-CD could encapsulate the EO component (carvacrol) via noncovalent interactions. In conclusion, a comprehensive methodology was developed for determining key parameters under multivariate conditions by utilizing two-step optimization experiments to obtain ICs of EO with β-CD. Furthermore, molecular modeling was used to study the mechanisms involved in molecular inclusion complexation.