Abstract
ABSTRACTMolecular dynamics simulations (MDS) are employed to investigate the effects of interatomic interaction and nanostructure on wettability of water on a copper plate. In the nano scale, these simulation results showed that the contact angle gradually increases with the decreasing of the reaction parameters, which results in the decreasing of free energy on the solid-liquid interface. Therefore, it leads to that the hydrophilic material is turned into hydrophobic, which fits the results that the wettability is changed by low surface energy materials in macro scale. Furthermore, the contact angles on smooth and rough surfaces are 87° and 71.6°, respectively. That is to say that the hydrophilic will increase for hydrophilic material due to the existence of one-layer structure; it agrees with the experimental results in macro scale.
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