Atomistic Monte Carlo Simulation of Polybutadiene Isomers:cis-1,4-Polybutadiene and 1,2-Polybutadiene

作者： P. Gestoso , E. Nicol , M. Doxastakis , D. N. Theodorou

关键词: Polybutadiene 、 Monte Carlo method 、 Monte Carlo algorithm 、 Chemistry 、 Pair distribution function 、 Molten state 、 Thermodynamics

摘要: Atomistic simulations of two isomers polybutadiene (PB), cis-1,4-PB and 1,2-PB, have been conducted using the end-bridging Monte Carlo algorithm. The maximum mean molecular lengths polyme...