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

Abstract

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