Emulsion is a thermodynamically unstable dispersion system composed of two or more incompatible liquids. Oil-water emulsion is one of the most common colloidal systems applied in daily life and industrial applications, and has a wide range of applications in food, medicine, petrochemical and other fields. The self-assembly process of emulsion system, elucidation of emulsification mechanism, and emulsion stability have always been the focus and challenges of emulsion research. The complex process of emulsion formation and stabilization involves a variety of forces. The emulsification process can be divided into two steps, that is, the particles approach and contact the two-phase interface, and the particles are adsorbed to the two-phase interface and are fixed on it. Alfa Chemistry applies simulation tools to accurately simulate and predict the process of formation and stability of emulsions.
Figure 1. Snapshot pictures during molecular dynamics (MD) simulations of assembly of oil-based esters (PKOEs) nano-emulsions at t = 0 ns, 3 ns, 18 ns, 25 ns. (Faujan, N. H.; et al. 2015)
Prediction of Assembly of Emulsions
We perform multiscale molecular dynamics simulation study on the prediction of assembly of emulsions by investigating assembly mechanism of emulsion systems. Our scientists focus on the following factors that effect the assembly of emulsions:
1. Hydrophilic chain length and chain distribution at the oil-water interfaces
2. Formation of interface films
Prediction of Stability of Emulsions
At Alfa Chemistry, molecular dynamics (MD) simulations are used to reveal the characterization of the interactions and microstructures in the emulsion, and reveal the stabilization mechanism of the oil-water interface. Our MD simulation method reveals the process of oil-water emulsification and demulsification, and explores the process of molecular adsorption, droplet coalescence and droplet separation on a micro-scale.
Application of Our Services
- Study the assembly mechanism in emulsion systems
- Preparation and applications of emulsions
Figure 2. Molecular dynamics simulation insight into interfacial stability property of microemulsions. (Jule,M.; et al. 2019)
Features of Our Prediction
- Accurately simulate the movement of molecules and droplets in the emulsion system
- The time step of the simulation is very small in order to properly sample the interaction potential between the droplets
- We fully considered that small-sized droplets exhibit Brownian motion due to their thermal interaction with the solvent in the equation of motion
- Accurate calculation to determine the interface properties of the force between particles
- Circumvent the limitations of model simplification and single factor simulation
- Integrate the characteristics of the internal and external phase components
- Consider external factors such as temperature and pressure
Our prediction of assembly and stability of emulsions services remarkably reduce the cost, promote further experiments, and enhance the understanding of chemical process for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!
- Faujan, N. H.; et al. Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system. Arabian Journal of Chemistry. 2015.
- Jule, M.; et al. Molecular Dynamics Simulation Insight into Interfacial Stability and Fluidity Properties of Microemulsions. Langmuir: the ACS journal of surfaces and colloids. 2019, 35(42): 13636-13645.