Abstract
Alkylic molecules are found as some of the main components of natural essential oils. These essential oils offer several therapeutic properties in skin treatments and cosmetics. Systems providing controlled release of these molecules through the skin tissue are a challenge for their applications. This work explores some properties of the crystal structure of α-pinene and the adsorption and desorption of five terpenoid components of essential oils, such as α-pinene, limonene, β-ocimene, β-caryophyllene, and β-elemene, in the confined surfaces provided by natural clay minerals, particularly montmorillonite (MNT). These terpenoids have a methyl-ethenyl group as their common structural feature. Molecular modelling calculations have been applied at the atomic scale, including force fields, quantum mechanical methods, and molecular dynamics simulations. We calculated the crystallographic and spectroscopic properties of the α-pinene crystal via density functional theory (DFT)-level calculations, which were very close to the known experimental data. Moreover, this work explored the adsorption and desorption of these molecules in confined surfaces provided by MNT. Molecular dynamics simulations also showed the adsorption of these organics in the confined interlayer space of MNT at room temperature and allowed us to know the diffusion coefficient of these adsorbates in this material. The direct adsorption process of these molecules in the vapour phase is not energetically favourable, suggesting the use of non-aqueous solvents and kinetics and thermodynamic conditions for this process. However, the release of these molecules into aqueous media are energetically favourable, predicting that MNT-essential oil can be an excellent pharmaceutical formulation to be delivered in skin as a bioactive preparation with anti-inflammatory or cosmetic power. This research was performed to predict possible therapeutic applications for future experimental works.