Structural and dynamical characterization of water on Ti2C MXene surface: a molecular dynamics approach

D Saayed and M Foroutan, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2022).

DOI: 10.1007/s13738-022-02661-1

In the present work, the structural and dynamical behaviors of water nanodroplet on MXene Ti2C substrate were investigated using molecular dynamics simulation. Contact angle calculation has given evidence for the hydrophilicity of the substrate. The energy contour map showed that MXene substrate has maximum and minimum regions for carbon and titanium, respectively. Energy contour map analysis indicates the presence of water molecules in the minimum energy regions. Furthermore, the oxygen atoms are reoriented to increase the contact area between MXene and water that caused disorder on the interface. The study of hydrogen bonds and the lifetime demonstrated short durability of the bonds. The study of the dynamical behavior of water molecules revealed an increase in their movement at the interface due to the absence of hydrogen bond network.

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