Work

Simulation of the effects of chain architecture on the sorption of ethylene in polyethylene

Year: 2004

Type: article

Abstract: An osmotic ensemble hyperparallel tempering technique has been developed to study the solubility of ethylene in amorphous linear low-density polyethylene of different chain architectures. The NERD united-atom force field (Nath, Escobedo, and de Pablo revised united-atom force field) is used in all simulations. We have investigated the effect of polyethylene chain length and branching on ethylene solubility. In this study, we have considered short-chain branching of amorphous linear low-density ethylene-1-hexene copolymers under typical polymerization reactor conditions. It is observed that, in the polymer, ethylene prefers to reside in the vicinity of polymer chain ends. This clustering causes a decrease in ethylene solubility with polymer chain length. When short-chain branches are introduced to a linear polymer chain, however, the chain-end clustering effect is counteracted by a higher density, thereby leading to an ethylene solubility almost identical to that in the linear polymer.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.1751178

Authors: Brian J. Banaszak, Roland Faller, Juan J. de Pablo

Institution: University of Wisconsin–Madison

Language: English

Topic: Phase Equilibria and Thermodynamics

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: bronze

Funders: U.S. Department of Energy, University of Wisconsin-Madison

Award: G222768804