Aim- Nanomaterials of structure as shown The emulsion with thin layers of third substance at the surface between oil and water The structure of nanomaterial after removing water and oil

Molecular Dynamics Simulation Liquid – an ensemble of molecules Interaction between molecules Electrostatic interactionvan der Waals interaction Coulomb potentialLennard - Jones potential The program „Moldy” by Keith Refson used for simulation.

Diagram of Lennard-Jones potential ,  - parameters of L-J potential Formula for different molecules parameters

t = 0 ps Molecules of water = 1000 Diameter of the droplet ~  A 38 Formation of water droplet in vacuum t = 8 ps t = 40 ps Molecule of water  =  =

Molecules of water = Diameter of the droplet ~  A 84 t = 0 ps t = 16 ps

w = 1024 D ~  A 38 t = 0 ps t = 26 ps

Simulation of emulsification process t = 0 ps t = 5ps t = 13ps 180 amu Model of oil  =  =

O O Oil 180 amu 16 amu 36 amu Na+ + Simulation of three liquids:”short” soap t = 46ps t = 48ps

”Long” soap: creating of layer t = 45pst = 0ps

Simulation of two liquids and solid t = 0 pst = 115 pst = 165 ps Carbon 12 amu  =  = 3.35

t = 0 pst = 100 pst = 500 ps weak interactions between oil and carbon Quasi-Carbon 12 amu

Conclusions The molecular dynamics seems to bethe best tool to simulate physical processes on a nanoscale in liquids. Formation of water droplet in vacuum and oil droplet in water have been simulated successfully. The use of soap as a substance, which would concentrate at the interface between water and oil has been tested. Good results were obtained only for soaps with long hydrophobic part of the molecule. Now we look for solid substances, which would stay at the surface of the droplets and would not mix with oil..