Formation, structure and deformation of a polyethylene globule in confined geometry

摘要

In this contribution we report on a study of the compression of a polyethylene globule. The process is computer simulated by a molecular-dynamics method using the atomic model. The initial structure is obtained by a specially designed self-organization procedure for a macromolecule in a solution with constrained geometry. The macromolecule contains 500 carbon atoms and 1002 hydrogen atoms that form an amorphous globule. The changes in the macromolecule as well as its pair correlation functions are investigated. It is found that during deformation a new type of defect is formed, an angular dilaton. The results obtained are closely related to absorption spectra of polymer under load. [References: 23]