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Contact angles from Young's equation in molecular dynamics simulations.
Hao Jiang1, Florian Müller-Plathe1, Athanassios Z Panagiotopoulos1
1Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.
The Journal of Chemical Physics
|September 3, 2017
Summary
A new molecular dynamics method accurately calculates equilibrium contact angles in complex solid/fluid/fluid systems. This approach, combining phantom-wall and Bennett
Area of Science:
- Computational chemistry
- Materials science
- Surface science
Background:
- Calculating contact angles is crucial for understanding wetting phenomena.
- Existing methods often require fluid droplets or are limited to vapor-liquid systems.
Purpose of the Study:
- To develop a novel molecular dynamics method for calculating equilibrium contact angles in heterogeneous 3-phase systems.
- To enable contact angle calculations for fluid mixtures above saturation pressures.
Main Methods:
- Combines the phantom-wall method and Bennett's acceptance ratio approach.
- Calculates solid/fluid surface tension relative to solid surface energy.
- Utilizes Young's equation to estimate equilibrium contact angles without fluid droplets.
Main Results:
- Successfully calculated contact angles for binary Lennard-Jones fluid mixtures and water/CO2 systems.
- Results agreed with direct simulations using cylindrical droplets.
- Demonstrated applicability to both non-polar and polar systems.
Conclusions:
- The proposed method provides an accurate and efficient alternative for determining contact angles.
- It overcomes limitations of previous methods, particularly for fluid mixtures.
- Offers direct calculation via Young's equation without ambiguity.
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