Designing an ordered template of cylindrical arrays based on a simple flat plate confinement of block copolymers: a coarse-grained molecular dynamics study.

In this paper we study the morphology formed by asymmetric di-block copolymers (di-BCPs) under various confinements using a large-scale coarse-grained molecular dynamics (CGMD) framework. We start with a simple flat plate confinement with the bottom and the top substrate attractive to the minor phase. Studies at a lower confinement length of 17σ have shown that there exists a critical chain length above which a transition from a three-domain morphology to a two-domain morphology is observed. Increasing the confinement length to 42σ, where the chains experience considerably lower confinement effects, also revealed the existence of a critical chain length - a transition from a multi-domain morphology (>3) to a three-domain morphology. The results obtained from the flat plate study with two confinement dimensions were used to design a topography of silica pillars with and without a bottom substrate to form ordered cylindrical BCP arrays. The least and highest radial separation lengths between adjacent pillars are kept at 17σ and 42σ, respectively. A direct correlation was observed in the number of continuous micro-domains of the maximum and minimum confinement dimensions with the 17σ and 42σ flat plate trials. With the optimum chain length employed, the surfaces with affinity to the minor phase can direct the BCP self-assembly to form ordered arrays of minor phase cylinders. The current study thus elucidates a useful tool to predict the morphology formed in an intricate nano-lithographic template by using simple length scale arguments derived from a flat plate confinement study.