Molecular Dynamics Simulation of the Collapse of Poly(1,4-trans-butadiene) to Globule and to a Thin Film

摘要: The formation and the structure of a polymer thin film have been studied by molecular dynamics simulations. A poly(1,4-trans-butadiene) chain with degree polymerization 180 terminated methyl groups was initially constructed so that all dihedral angles at skeletal bonds are in trans state. model film, exposed to vacuum on both sides, formed transition fully extended coil temperature 300 K, use periodic boundary conditions two dimensions. collapse globule also simulated as comparison. Simulations performed for duration 1500 ps