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Wetting Phenomena and Contact Angles
Published in Van P. Carey, Liquid-Vapor Phase-Change Phenomena, 2020
These early MD simulation studies considered the simple Lennard-Jones potential model of molecular interactions. This model is most suitable to monatomic species. Accurate simulation of water, which is polar, and more complex polyatomic molecules requires a more sophisticated treatment. More recent studies by Kimura and Maruyama [3.20] and Kandlikar et al. [3.21] have constructed MD simulations that used the SPC/E [3.22] model for interactions between water molecules, and models for interactions between water molecules and platinum clusters and surfaces developed by Spohr and Heinzinger [3.23] and Zhu and Philpott [3.24]. These simulations indicated that a water droplet with a finite contact angle tended to form on top of a monolayer of water molecules on the platinum surface. They also concluded that the contact angle is determined by the surface energy between the monolayer water film and bulk liquid water in the droplet. They further noted that using different platinum crystal arrangements altered the droplet contact angle, apparently because the crystal structure affects the monolayer on which the droplet attaches.
Theoretical Models for Investigating The Processes of Nanofilm Deposition onto Porous Templates of Aluminum Oxide
Published in Rishat G. Valeev, Alexander V. Vakhrushev, Aleksey Yu. Fedotov, Dmitrii I. Petukhov, A. N. Beltiukov, A. L. Trigub, A. V. Severyukhin, Nanostructured Semiconductors in Porous Alumina Matrices, 2019
Rishat G. Valeev, Alexander V. Vakhrushev, Aleksey Yu. Fedotov, Dmitrii I. Petukhov
Lennard-Jones potential is a two-parameter one, therefore, it does not fit other molecule types (non-spherical or having constant dipole moments). On the other hand, this potential quite accurately describes the properties of a number of substances (e.g., crystalline inert gases) and Van der Waals interaction forces. The advantages of Lennard-Jones potential also comprise its computational simplicity, which does not require the calculation of irrational and transcendental functions. Lennard-Jones potential is applied as a classical model potential, whose main task is to describe general physical regularities and not to obtain accurate numerical results.34,35
Nanodrops on the Solid surface Contact Angle, Sticking Force
Published in Eli Ruckenstein, Gersh Berim, Wetting Theory, 2018
The interaction between fluid molecules is described by the Lennard-Jones potential () ϕff(|r−r′|)={4ϵff[(σffr)12−(σffr)6]∞,,r≥σffr<σff,
Nonequilibrium Molecular Dynamics Modeling Of A Fuel Nanojet In Sub/supercritical Environments: Chamber Pressure Effects On Characteristics Of The Gas–liquid Interface
Published in Nanoscale and Microscale Thermophysical Engineering, 2018
Wu Wei, Hongsheng Liu, Lei Deng, Ming Jia, Maozhao Xie
In Eq. (1), ε and σ are the potential energy and length parameters in the Lennard-Jones potential, respectively, and rij is the distance between two atoms. The parameters of the united-atom potential are shown in Table 1.