Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential

W Chen and Y Ren, MOLECULAR SIMULATION, 46, 823-828 (2020).

DOI: 10.1080/08927022.2020.1776276

To investigate the complex process of polymer crystallisation during polymerisation, we develop a molecular dynamics (MD) simulation method with dynamic insertion and removal of comonomers in the simulation box. This method is based on Constant Chemical Potential Molecular Dynamics (C mu MD) method J Chem Phys. 2015; 142: 144113, but there is no need to store large amounts of molecules in the reservoir, thus this new method is effective for complex molecular systems. With the validation of this method through MD simulations of polymerisation and crystallisation of polymeric molecules at different temperatures, this new simulation scheme demonstrates great potential in the studies of complex chain-like systems with chemical reactions.

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