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Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

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Abstract

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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Acknowledgments

The authors acknowledge the National Science Foundation (DMR-0908781) for funding. Computational resources were provided by the Materials Simulation Center of the Materials Research Institute, the Research Computing and Cyberinfrastructure unit of Penn State Information Technology Services, and the Penn State Center for Nanoscale Science. Additional computational resources were provided by instrumentation funded by the National Science Foundation (OCI-0821527).

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  1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

    Lauren J. Abbott, Kyle E. Hart & Coray M. Colina

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  1. Lauren J. Abbott
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  2. Kyle E. Hart
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  3. Coray M. Colina
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Correspondence to Coray M. Colina.

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Published as part of the special collection of articles derived from the conference: Foundations of Molecular Modeling and Simulation 2012.

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Abbott, L.J., Hart, K.E. & Colina, C.M. Polymatic: a generalized simulated polymerization algorithm for amorphous polymers. Theor Chem Acc 132, 1334 (2013). https://doi.org/10.1007/s00214-013-1334-z

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