Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

LJ Abbott and KE Hart and CM Colina, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1334 (2013).

DOI: 10.1007/s00214-013-1334-z

This work presents a generalized structure generation methodology for amorphous polymers by a simulated polymerization technique and 21-step molecular dynamics equilibration, which is particularly effective for high-T-g polymers. The essential framework and parameters of the techniques and algorithms are described in detail, and example input scripts are provided for use with the freely available Polymatic simulated polymerization code and LAMMPS molecular dynamics package. The capabilities of the methods are examined through application to six linear, glassy polymers ranging in functionality, polarity, and rigidity. Validation of the methodology is provided by comparison of the simulations and experiments for a variety of structural, adsorption, and thermal properties, all of which showed excellent agreement with available experimental data.

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