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Atomistic Level Contact Angle Measurements

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Wetting of Polymer Surfaces from Molecular Dynamics

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Atomistic level simulations of wetting of crystalline polymer surfaces is conducted using molecular dynamics method at 300 K for various crystalline polymer surfaces. Contact angles and surface tensions for each system is measured using two liquids, water and methyl iodide.

Crystalline PET surface and water droplet at 10 ps.
Contact angle value at this point of simulation is 124.3 degrees.

Crystalline PET surface and water droplet at 150 ps.
Contact angle value at this point of simulation is 99.8 degrees.

Reference

Cun Feng Fan and Tahir Cagin , " Wetting of crystalline polymer surfaces: a molecular dynamics simulation," J. Chem. Phys. 103, 9053-9061 (1995).