PolySMart: a general coarse-grained molecular dynamics polymerization scheme



Mousavifard, Seyyed Mohammad, Ghermezcheshme, Hassan, Mirzaalipour, Alireza, Mohseni, Mohsen, de With, Gijsbertus and Makki, Hesam ORCID: 0000-0003-4296-5022
(2023) PolySMart: a general coarse-grained molecular dynamics polymerization scheme. MATERIALS HORIZONS, 10 (6). pp. 2281-2296.

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Abstract

The development of simulation methods to study the structure and dynamics of a macroscopically sized piece of polymer material is important as such methods can elucidate structure-property relationships. Several methods have been reported to construct initial structures for homo- and co-polymers; however, most of them are only useful for short linear polymers since one needs to pack and equilibrate the far-from-equilibrium initial structures, which is a tedious task for long or hyperbranched polymers and unfeasible for polymer networks. In this method article, we present PolySMart, <i>i.e.</i>, an open-source python package, which can effectively produce fully equilibrated homo- and hetero-polymer melts and solutions with no limitation on the polymer topology and size, at a coarse-grained resolution and through a bottom-up approach. This python package is also capable of exploring the polymerization kinetics through its reactive scheme in realistic conditions so that it can model the multiple co-occurring polymerization reactions (with different reaction rates) as well as consecutive polymerizations under stoichiometric and non-stoichiometric conditions. Thus, the equilibrated polymer models are generated through correct polymerization kinetics. A benchmark and verification of the performance of the program for several realistic cases, <i>i.e.</i>, for homo-polymers, co-polymers, and crosslinked networks, is given. We further discuss the capability of the program to contribute to the discovery and design of new polymer materials.

Item Type: Article
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 04 May 2023 09:22
Last Modified: 09 Jun 2023 07:11
DOI: 10.1039/d3mh00088e
Open Access URL: https://doi.org/10.1039/D3MH00088E
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3170140