ABSTRACT 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 (CμMD) 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.

中文翻译：

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恒定化学势下聚合和结晶的分子动力学模拟

摘要 为了研究聚合过程中聚合物结晶的复杂过程，我们开发了一种分子动力学 (MD) 模拟方法，在模拟盒中动态插入和去除共聚单体。该方法基于恒定化学势分子动力学 (CμMD) 方法 [J Chem Phys. 2015年；142: 144113]，但是不需要在储层中储存大量的分子，因此这种新方法对于复杂的分子系统是有效的。通过对聚合物分子在不同温度下的聚合和结晶的 MD 模拟验证该方法，这种新的模拟方案在具有化学反应的复杂链状系统的研究中显示出巨大的潜力。