Effects of morphology, tension and vibration on wettability of graphene: A molecular dynamics study

摘要: Abstract In the present study, we investigated effects of morphology, tension and vibration on wettability graphene by performing classical molecular dynamics simulations. The contact angle water droplet ideal is calculated to be 88.27° using density profile method, which in good agreement with experimental data. wrinkled morphology slightly decreases most cases, line always prefers stay at crest wrinkles. also brings extra barrier energy leads pinning effect discretized wetting fluctuating up down when volume increases. Tension strongly influence graphene. linearly increases increasing biaxial tensile strain stain lower than 10%, then remains about 110°. becomes more hydrophobic vibrational amplitude decreasing period. corresponding can described a logarithmic function.