Contact angles are usually determined by goniometry. However, more often than not, this method reveals apparent contact angle (which reflects the net effect of surface chemistry and surface topography), rather than the intrinsic contact angle (or Young's contact angle, which reflects the contact angle of a liquid on an ideal surface - a nanosmooth, chemically homogeneous surface). Is there a way to predict the intrinsic contact angles (or surface energy) of an ideal surface using the chemical composition and/or molecular structure (e.g. through molecular dynamics)?
Dear Yifan
Quantum mechanics approach might be better for predicting the contact angles on a surface. As most of molecular dynamics approaches uses molecular mechanics (consider molecules as point charges), so any predictions made wouldn't be of much significance.
regards
Tanuj
Dear Tanuj,
Thank you for your answer. I wondered if you have come across studies that use quantum mechanics approach for predicting the contact angles? I am specifically interested in predicting contact angles on a polymeric surface. Thanks!
You should build a slab then relax it using softwares which use DFT (Density Functional Theory).
Dear Yifan Zhang,
This small paper may be of help:
http://www.photon.t.u-tokyo.ac.jp/~maruyama/papers/02/US-J_contact.pdf
Best regards.
Dear Théophile,
Thank you for sharing the paper!
The 2D density distribution looks promising but I am curious how contact angles were actually extracted from that plot. The edge of the droplet seems rather iffy..
Yifan
Dear Ehsan Moradpur-Tari
Thank you for your suggestion! I wonder if you could recommend a paper on using DFT to simulate a liquid-solid interface?
Best,
Yifan
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
- Computational Chemistry
- Molecular Dynamics