Micro Processes Study on Structure Change in N-Pentadecane Thin Film Adsorbed on Substrate: A Molecular Dynamics Simulation

Hong-zhen Li, Zeng-xia Mei, Xiao-long Du, Xiang-he Kong and Ke-zhu Yan

World Scientific Research, 2016, vol. 3, issue 1, 51-56

Abstract: It is experimentally found that adsorbed thin film consists of chain molecules changes its structure when it is heated at temperature lower than the melting point; but the molecular micro processes are remaining unknown; here we investigated the micro processes of structure change in n-pentadecane thin film adsorbed on substrate by use of molecular dynamics simulation. We found that, at temperature 200K (lower than the melting point), the isotropic amorphous thin film becomes a crystalline thin film in which molecule chains parallel to the substrate with relaxation time of about 12000ps; however, at temperature 290K (also lower than the melting point), the thin film structure changed essentially, the molecule chains changed their orientation from parallel to the substrate becomes nearly perpendicular to the substrate with relaxation time of about 5000ps.

Keywords: Structure change; N-alkane; Thin film; Substrate; Molecular dynamics simulation. (search for similar items in EconPapers)
Date: 2016
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