A graph theory assisted Monte Carlo algorithm for simulating the topology structure of LDPE and connection with molecular dynamics simulation

Abstract

AbstractPrecise simulation of the topology structure of low‐density polyethylene (LDPE) chain is significant for product properties research. However, the chain structure symbolization methods in literature all rely on specially designed methods or temporary tricks, which are hard to understand and may induce some deviations in branch distribution prediction. To overcome this problem, a graph theory assisted Monte Carlo algorithm is developed for chain topology structure simulation of LDPE. The new symbolization method provides better accuracy and is much easy for code implementation and integration in other software. In detail, the average long chain branching predicted by this method is always smaller than that predicted by traditional methods, and much closer to the experimental results. Furthermore, the predicted topology structure information of LDPE chains can be provided as input data for molecular dynamics simulation to study the crystal process, and the predicted crystallinity and density also show good agreement with experiments.