Molecular dynamics simulation of self-organized structure in micro-phase separation of nano-scale film--颗粒学报PARTICUOLOGY

Tang, D., Ge, W., & Li, J. (2004). Molecular dynamics simulation of self-organized structure in micro-phase separation of nano-scale film. China Particuology, 2(4), 140-143. https://doi.org/10.1016/S1672-2515(07)60044-X

Molecular dynamics simulation of self-organized structure in micro-phase separation of nano-scale film

Dexiang Tang, Wei Ge ^*, Jinghai Li

Multi-Phase Reaction Laboratory, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China

10.1016/S1672-2515(07)60044-X

Volume 2, Issue 4, August 2004, Pages 140-143

Received 10 May 2004, Accepted 14 July 2004, Available online 27 November 2007.

E-mail: Wge@home.ipe.ac.cn

Highlights

Abstract

Self-organization in thin micro-films has shown potential for the production of microelements with specific structures and functions; however, little is known about its mechanism of formation. A 2-D molecular dynamics (MD) simulation on this process is carried out in this paper for films between two parallel walls (substrates) under different initial conditions. The films consist of two immiscible components (A and B). The simulation results in alternative columns perpendicular to the walls, which are rich either in A or in B molecules, respectively, apparently owing to their different interactions with the walls. The characteristic breadths of the columns depend on the distance between the two walls. By providing microscopic details of the self-organization processes and the resulted structures, MD simulation proves itself as a unique way for analyzing the dynamics of thin films.

Graphical abstract

Keywords

thin films; micro-phase separation; self-organization; Molecular Dynamics (MD)

文章导读