LamAnalysis: Software toolkit for Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer

Abstract: We investigate structural and dynamical properties of Janus nanodimers (NDs) dispersed in lamellar phases of a diblock copolymer. By performing Molecular Dynamics simulations, we show that an accurate tuning of the interactions between NDs and copolymer blocks can lead to a close control of NDs' space distribution and orientation. In particular, NDs are preferentially found within the lamellae if enthalpy-driven forces offset their entropic counterpart. By contrast, when enthalpic interactions are relatively mild, then excluded-volume effects become dominant and NDs are essentially observed within the inter-lamellar spacing. Not only does the degree of affinity between host and guest species drive the ND's distribution in the polymer matrix, but it also determines their space orientation. In turns, these key structural properties influence the long-time dynamics and the ability of NDs to diffuse through the polymer matrix.

Software: This software contains scripts to generate LAMMPS scripts and data files, LAMMPS scripts, data analysis scripts, and a script to produce a minimal version of the trajectory data.