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

Polymers

Chandra Mouli R. Madhuranthakam¹  Alexander Penlidis²  Sudharsan Pandiyan³ 

[1] Chemical Engineering Department, Abu Dhabi University, Abu Dhabi P.O. Box. 59911, United Arab Emirates;Chemical Engineering Department, Institute for Polymer Research (IPR), University of Waterloo, Waterloo, ON N2L 3G1, Canada;Schrödinger, Bengaluru 560086, India;

关键词: nonacosan-10-ol;    amorphous polyethylene;    oxygen diffusion;    molecular simulations;    glass transition temperature;   

DOI  :  10.3390/polym14091779

来源: DOAJ

【 摘 要 】

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 vegetables, 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 coefficient 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 quantitatively assessed and optimal composition of the proposed additive is suggested corresponding to minimal oxygen diffusion rate, high elastic modulus and good thermal stability.

【 授权许可】

Unknown