An Automated Computational Pipeline for Co-Polymer Design

With the increasing complexity of polymer structures and the synthesis processes in recent years, the development of new polymers and co-polymers has become a time-consuming and demanding task. Whereas computational screening has succeeded in multiple areas of materials screening and chemistry, a range of challenges has prevented automated atomistic simulations of polymers, from force field assignment to traversing combinatorial copolymerization spaces. Here, we introduce a high-throughput simulation pipeline to facilitate the simulation of copolymers. This computational infrastructure includes system setup, simulation setup, and output processing that provide great flexibility on the choice of polymers in crystallized and amorphous phases. In the system setup, users can define chemical spaces, force fields, and packing styles to be used for combinatorial structure construction. Then, each structure undergoes a molecular dynamics (MD) simulation using LAMMPS. Finally, the simulation output is used to calculate material properties from simulation trajectories. In the future, this tool can help accelerate simulations and design of polymers and facilitate the generation of datasets for machine learning.