Simulation of semi-crystalline polyethylene: Effect of short-chain branching on tie chains and trapped entanglements

摘要: Abstract A Monte-Carlo simulation method for assessing the tie chain and trapped entanglement concentration in linear polyethylene was extended to enable of explicitly branched polyethylene. subroutine added model making possible incorporation different branch lengths distributions. In addition, microstructure considered be made lamellar stacks thicknesses, acknowledging segregation phenomenon during crystallization. Also, based on complete exclusion bulky branches from crystal lattice, a ‘pull-out’ mechanism developed relaxation parts chains vicinity layer. Simulations two series real samples showed effect short-chain branching concentrations entanglements. Introducing few an unbranched increased inter-lamellar connections significantly. This decayed if number further increased. The tracking position all carbon atoms crystallization process implemented model, average square end-to-end distance r 2 > calculable. Simulation with same molar mass but contents reduction branching. use distribution data also features.