TY - JOUR
T1 - Method to implement interaction surfaces with virtual companion particles for molecular dynamics simulations
AU - Koishi, Takahiro
AU - Yasuoka, Kenji
AU - Zeng, Xiao Cheng
PY - 2019/9/12
Y1 - 2019/9/12
N2 - We developed a computational method to establish an interaction surface using virtual companion particles. Upon the implementation of this new method, wetting behaviors of liquid droplets on highly textured solid surfaces can be investigated by molecular dynamics (MD) simulations. The interactions between atoms in the liquid droplets and the "interaction surface" depend only on the distance from the atom to the surface. Textured surfaces with nanopillars can be modeled by setting the range of pillars. The interactions with the droplet atoms can be calculated by using the potential function of the virtual particles which are placed interactively on the range of pillars and the bottom surfaces. The positions of the virtual particles are determined so as to minimize the distance from the droplet atoms and can be set independently of the lattice structures of the solid surfaces. Hence, we can design various pillar shapes (e.g., cylindrical, cone, and pyramidal shapes) for the textured surfaces. Such a method can be useful for the MD simulation of wetting behavior on a complex rough surface with a simple and yet effective procedure.
AB - We developed a computational method to establish an interaction surface using virtual companion particles. Upon the implementation of this new method, wetting behaviors of liquid droplets on highly textured solid surfaces can be investigated by molecular dynamics (MD) simulations. The interactions between atoms in the liquid droplets and the "interaction surface" depend only on the distance from the atom to the surface. Textured surfaces with nanopillars can be modeled by setting the range of pillars. The interactions with the droplet atoms can be calculated by using the potential function of the virtual particles which are placed interactively on the range of pillars and the bottom surfaces. The positions of the virtual particles are determined so as to minimize the distance from the droplet atoms and can be set independently of the lattice structures of the solid surfaces. Hence, we can design various pillar shapes (e.g., cylindrical, cone, and pyramidal shapes) for the textured surfaces. Such a method can be useful for the MD simulation of wetting behavior on a complex rough surface with a simple and yet effective procedure.
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U2 - 10.1021/acs.jced.8b01230
DO - 10.1021/acs.jced.8b01230
M3 - Article
AN - SCOPUS:85066134432
SN - 0021-9568
VL - 64
SP - 3693
EP - 3700
JO - Journal of Chemical and Engineering Data
JF - Journal of Chemical and Engineering Data
IS - 9
ER -