Premium
Off‐lattice Monte Carlo simulation of hyperbranched polymers, 1 Polycondensation of AB 2 type monomers
Author(s) -
Lee Yong Uk,
Jang Seung Soon,
Jo Won Ho
Publication year - 2000
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/(sici)1521-3919(20000401)9:4<188::aid-mats188>3.0.co;2-v
Subject(s) - dispersity , condensation polymer , monomer , monte carlo method , polymer , polymerization , polymer chemistry , materials science , degree of polymerization , lattice model (finance) , thermodynamics , physics , mathematics , composite material , statistics
The polycondensation of hyperbranched polymers, based on AB 2 type monomers, was simulated using an off‐lattice Monte Carlo method in order to investigate the polymerization kinetics and microstructures of hyperbranched polymers. The effects of temperature and activation energy of reaction on the conversion rate seem qualitatively acceptable, indicating that our simulation model properly describes the polymerization reaction of hyperbranched polymers. Number average degree of polymerization and polydispersity index were calculated as a function of conversion and compared with Flory's expectation. Fractions of dendritic, linear and terminal unit were also determined from simulation and compared with theoretical predictions. As the hyperbranched polymer grows, it is observed that the molecular shape changes from a regular fan‐shape structure to an edge‐curled up structure.