Semi-infinite Au slabs (top and bottom) partially surrounded by water.
(a) Input configuration. (b), (c) Result after heating using UFF and HVFN parameters, respectively.
Behavior of a water droplet on an Au(111) surface, calculated by using either the HVFN (top) and UFF (bottom) parameters.
Comparison of the O-O (TIP3P) Lennard-Jones interaction potential with the Au-O potential that results from combination rules between van der Waals parameters for O and HVFN (top) and UFF (bottom) parameters for Au.
Fluctuation of the number of water molecules in the selected volume of interest for the last 5 ns of the trajectory.
Variation of the number N along the x-axis, based on bins of equal size (a-j).
Linear fits of the z and Au-Au distances against N.
Water density profiles along x (top) and along z (bottom) with and without the CNT.
Order parameter as a function of the distance from the center of the nanotube (r) for different spatial regions in the presence (S8) and absence (S6) of a nanotube.
Sizes and particle numbers of the model systems.
Number N and standard deviation of water molecules averaged over various time blocks and for different selection criteria.
Estimates of N and density for the different types of simulation and input parameters.
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