Abstract:
Encapsulation of hydrophobic active substances in the form of oil-in-water emulsions using natural solid particles replacing synthetic surfactants as an emulsifier is called Pickering emulsion. The Quaternized Cyclodextrin grafted Chitosan (QCD-g-CS), a positively charged polymer, is used as a Pickering emulsion stabilizer. However, QCD-g-CS should be formed using a negatively charged molecule, Tripolyphosphate (TPP), with ionic gelation. In this study, the Molecular Dynamics (MD) simulations of particle formation and Pickering emulsion formation were investigated. The results showed that the particle formation mechanism occurred in two parts: 1) Cross-linking between the Quaternized D-glucosamine unit (Q units) and the TPP molecules and 2) the clustering of beta-cyclodextrin rings. The results showed that at the ratio between Q units and TPP molecules to 1:1, the particle had the lowest size and water-accessible surface area. In addition, the dynamics of the Pickering emulsion system with and without TPPcould produce in the same manner. However, the results showed that the QCD-g-CS particle in the Pickering emulsion system without TPP had a new arrangement during the simulation. As the QCD-g-CS particle in the Pickering emulsion system with TPP was constant. Therefore, the Pickering emulsion system with the addition of TPP was more stable.