Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations

Abstract

Packaging material has a significant role in maintaining or altering the shelf life of different products. Polymer materials are extensively used as packaging materials for different perishable and non-perishable products both during transportation and storage. This article aims at developing a new polymer composite which can be used as packaging material. This new composite addresses the challenge of controlling oxygen diffusion rates during the storage of perishable goods such as vegeta-bles, meat and produce, etc. The proposed new composite primarily consists of nonacosan-10-ol and polyethylene. Molecular dynamics simulations (MDS) are performed by mixing 5.2%, 17.1%, 29.2%, 40.8% and 45.2% (wt/wt) of nonacosan-10-ol to amorphous polyethylene. Mechanical properties such as Young’s modulus/glass transition temperature, and gas transport properties such as diffusion coef-ficient and diffusion volume are estimated from the MDS and diffusion related simulations consisting of different oxygen concentrations in polyethylene-alone system and polyethylene-nonacosan-10-ol blends. The impact of adding different weight percent of nonacosan-10-ol to polyethylene is quanti-tatively assessed and optimal composition of the proposed additive is suggested corresponding to minimal oxygen diffusion rate, high elastic modulus and good thermal stability.