A multiscale simulation protocol to calculate contact angles of liquid droplets on rough polymer substrates
ORAL
Abstract
Surface wettability is of great importance to various scientific and industrial applications, such as surface chemistry, coatings, or marine biofouling. Contact angle calculations provide significant insight on the surface wettability of natural surfaces and surface coatings.
In the present work, we propose a new dissipative particle dynamics coarse-grained model that allows to probe the spatial and temporal conditions as well as the coexistence of different phases that this calculation requires. The polymer substrate and liquid droplet are parametrized by a well-established bottom-up parametrization technique, starting from quantum chemical calculations1.
The solid-liquid interface is estimated from the polymer surface density profile whereas the liquid-vapor interface is determined from the droplet 3D density field. A sphere is subsequently fitted to the 3D density profile and the equation of this sphere is solved to obtain the static contact angle. To evaluate dynamic contact angles, a perturbation approach was implemented.
The simulation protocol for the static contact angle of water droplets has been validated against a series of polymeric surfaces and it adequately captures the experimental trends regarding the hydrophilic and hydrophobic propensity of the substrates. Taking also into account the calculation speed (less than 2h in 4 CPUs), this model can be readily incorporated as a screening tool for any surface.
References
In the present work, we propose a new dissipative particle dynamics coarse-grained model that allows to probe the spatial and temporal conditions as well as the coexistence of different phases that this calculation requires. The polymer substrate and liquid droplet are parametrized by a well-established bottom-up parametrization technique, starting from quantum chemical calculations1.
The solid-liquid interface is estimated from the polymer surface density profile whereas the liquid-vapor interface is determined from the droplet 3D density field. A sphere is subsequently fitted to the 3D density profile and the equation of this sphere is solved to obtain the static contact angle. To evaluate dynamic contact angles, a perturbation approach was implemented.
The simulation protocol for the static contact angle of water droplets has been validated against a series of polymeric surfaces and it adequately captures the experimental trends regarding the hydrophilic and hydrophobic propensity of the substrates. Taking also into account the calculation speed (less than 2h in 4 CPUs), this model can be readily incorporated as a screening tool for any surface.
References
- Fraaije, J. G. E. M.; Van Male, J.; Becherer, P.; Serral Gracia,̀ R;. Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases. J. Chem. Inf. Model. 2016, 56 (12), 2361−2377. DOI: 10.1021/acs.jcim.6b00003
*The authors declare no funding for the work.
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Publication: -
Presenters
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Ioannis Tanis
- Siemens Digital Industries Software B.V