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C R EA TIN G TH IN LIQ UID LAYERS AT THE CO NTACT SURFACE O F TW O O THER LIQ UIDS A gnieszka Słow icka Zbigniew A.W alenta Institute ofFundam entalTechnological R esearch Polish A cadem y ofSciences

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

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Page 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

CREATING THIN LIQUID LAYERSAT THE CONTACT SURFACE OF TWO

OTHER LIQUIDS

Agnieszka Słowicka

Zbigniew A. Walenta

Institute of Fundamental TechnologicalResearch

Polish Academy of Sciences

Page 2: 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

Aim- Nanomaterials of structure as shown

The emulsion with thin layers of third substanceat the surface between oil and water

The structure of nanomaterial after removingwater and oil

Page 3: 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

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.

Page 4: 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

])()[()( 612 rrrU

Diagram of Lennard-Jones potential

r - distance between molecules , - parameters of L-J potential

2112 2

2112

Formula for different molecules parameters

Page 5: 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

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

+

H

O

16 amu

1 amu+

H

Molecule of water

= 0.51799 = 3.2407

Page 6: 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

Molecules of water = 10648

Diameter of the droplet ~A 84

t = 0 ps

t = 16 ps

Page 7: 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

w = 1024

D ~

A 38

t = 0 ps

t = 26 ps

Page 8: 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

Simulation of emulsification process

t = 0 ps

t = 5ps t = 13ps

180 amu

Model of oil

= 0.051799 = 3.2407

Page 9: 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

O O

Oil 180 amu

16 amu

36 amu

Na+

+

Simulation of three liquids:”short” soap

t = 46ps t = 48ps

Page 10: 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

60 amu

180 amu 180 amu

”Long” soap: creating of layer

t = 45ps t = 0ps

Page 11: 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

Simulation of two liquids and solid

t = 0 ps t = 115 ps t = 165 ps

Carbon

12 amu

= 0.4257 = 3.35

Page 12: 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

t = 0 ps t = 100 ps t = 500 ps

weak interactions between oil and carbon

Quasi-Carbon

12 amu

Page 13: 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

Conclusions

•The molecular dynamics seems to be the best tool to simulate physicalprocesses on a nanoscale in liquids.

•Formation of water droplet in vacuum and oil droplet in water havebeen simulated successfully.

•The use of soap as a substance, which would concentrate at theinterface between water and oil has been tested.

•Good results were obtained only for soaps with long hydrophobic partof the molecule.

•Now we look for solid substances, which would stay at the surface of the droplets and would not mix with oil..