Atomistic simulations of amorphous polymers in the cloud with PolymerModeler

Abstract: Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a general-purpose, online simulation tool to build atomistic structures of amorphous polymers and perform MD simulations on the re- sulting configurations to predict their thermo-mechanical properties. Poly- merModeler is available, free of charge, at nanoHUB.org via an interactive web interface, and the actual simulations are performed in the cloud us- ing nanoHUB.org resources. Starting from the specification of one or more monomers PolymerModeler builds the polymer chains into a simulation cell with periodic boundary conditions at the desired density. Monomers are added sequentially using the continuous configuration bias direct Monte Carlo method, and copolymers can be created describing the desired se- quence of monomers. PolymerModeler also enables users to perform MD simulations on the structures created by the builder using the Dreiding force field and Gasteiger partial atomic charges. We describe the force field im- plementation and the various options for the MD simulations that use the LAMMPS simulator. PolymerModeler MD simulations for a PMMA sam- ple show good structural agreement with experiments and are in good agree- ment with simulations obtained with commercial software.