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Aim- Nanomaterials of structure as shown

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.

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Aim- Nanomaterials of structure as shown

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  1. 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

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

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

  4. Molecules of water = 1000 o Diameter of the droplet ~ 38 A Formation of water droplet in vacuum  = 0.51799  = 3.2407 Molecule of water t = 0 ps t = 8 ps t = 40 ps

  5. Molecules of water = 10648 o Diameter of the droplet ~ 84 A t = 0 ps t = 16 ps

  6. w = 1024 D ~ o 38 A t = 0 ps t = 26 ps

  7. Model of oil 180 amu Simulation of emulsification process  = 0.051799  = 3.2407 t = 0 ps t = 13ps t = 5ps

  8. + 180 amu Oil 36 amu 16 amu Na+ O O Simulation of three liquids:”short” soap t = 46ps t = 48ps

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

  10. Carbon 12 amu Simulation of two liquids and solid  = 0.4257  = 3.35 t = 0 ps t = 115 ps t = 165 ps

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

  12. Conclusions The molecular dynamics seems to be the 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. .

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