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

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.