Year: 2023
Type: preprint
Abstract: In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation of new chemical bonds. This dynamic process not only impacts the atoms directly involved in bonding, but also influences the neighboring atomic environment. Monitoring these complex changes in highly cross-linked structures poses a challenge. To address this issue, we introduce a graph-network-based algorithm that offers both rapid and accurate predictions. The algorithm merges polymer construction protocols with LAMMPS, a large-scale molecular dynamics simulation software. The adaptability of this code has been demonstrated by its successful application to various amorphous polymers, including porous polymer networks (PPNs), and epoxy-resins, while the algorithm has been employed for additional tasks, such as implementing pore-piercing deformations and calculating material properties.
Source: arXiv (Cornell University)
Authors: Lee, Wonseok, Chong, Sanggyu, Kim, Jihan
Institution: Korea Advanced Institute of Science and Technology
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4390897254