Molecular Dynamics Simulations of Recycled Polymer Interfaces

Authors

Mariana I. Cepeda, Dartmouth CollegeFollow
Lingyi Zou, Dartmouth CollegeFollow
Wenlin Zhang, Dartmouth CollegeFollow

Files

Student Class

2025

Student Affiliation

WISP Intern

First Advisor

Wenlin Zhang

First Advisor Department

Department of Chemistry

Description

For this project, we carried out large-scale, long-time Molecular Dynamics (MD) united-atom simulations of pure polyethylene and polypropylene, subsequently bringing them together to resemble the blends seen in most recycled plastics. We then observed the phase separation in the melt state and exhibited stable interfaces between the two polymers. The study lays a basic foundation for future study of crystallization and mechanical properties of polyethylene/polypropylene plastic blends.

Publication Date

Spring 5-24-2023

Keywords

Molecular Dynamics, Polyethylene, Polypropylene, Recycled Polymers

Disciplines

Chemistry | Computational Chemistry | Materials Chemistry | Polymer Chemistry

Dartmouth Digital Commons Citation

Cepeda, Mariana I.; Zou, Lingyi; and Zhang, Wenlin, "Molecular Dynamics Simulations of Recycled Polymer Interfaces" (2023). Wetterhahn Science Symposium Posters 2023. 23.
https://digitalcommons.dartmouth.edu/wetterhahn_2023/23