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• W3106268557 abstract "Classical Molecular Dynamics (MD) simulations provide insight on the properties of many soft-matter systems. In some situations it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In this context, we propose a parallel algorithm for step- and chain-growth polymerization that is based on a generic reaction scheme, works at a given intrinsic rate and produces continuous trajectories. We present an implementation in the ESPResSo++ simulation software and compare it with the corresponding feature in LAMMPS. For chain growth, our results are compared to the existing simulation literature. For step growth, a rate equation is proposed for the evolution of the crosslinker population that compares well to the simulations for low crosslinker functionality or for short times." @default.
• W3106268557 created "2020-11-23" @default.
• W3106268557 creator A5018182671 @default.
• W3106268557 creator A5047385500 @default.
• W3106268557 date "2015-04-01" @default.
• W3106268557 modified "2023-09-29" @default.
• W3106268557 title "A parallel algorithm for step- and chain-growth polymerization in molecular dynamics" @default.
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• W3106268557 doi "https://doi.org/10.1063/1.4916313" @default.
• W3106268557 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25854223" @default.
• W3106268557 hasPublicationYear "2015" @default.
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