Green Characterization of Advanced Sustainable Materials for Engineering Applications: Determination of Thermal Properties using Molecular Dynamics

Abstract

The concept of holistic sustainability offers novel approaches to minimize the impact of laboratory experiments in the field of engineering polymer materials by utilizing digital smart tools. One of the main tools is the advanced simulation which is a sustainable approach to predict characteristics of systems and materials with minimal environmental impact. Molecular dynamics (MD) has recently become a powerful tool to predict properties of standard materials such as commercial plastics and thermosets. The aim of this study is to determine the minimum model size required to accurately estimate thermal properties of new complex vitrimer materials. In this work, two novel vitrimer variants are introduced. The vitrimers are based on triketone monomers which cross-link following the reversible dynamic covalent bonding exchange mechanism and created both experimentally and numerically. The average glass transition temperature was numerically estimated using MD simulations and verified with experimental data. In the MD model, the cut-off distance was tuned to control the reaction kinetics and consequently reduce the computational time. The results show that a minimum model size of 5000 atoms should be maintained to ensure accuracy. This highlights that thermal properties of new complex vitrimer systems can be numerically estimated at high accuracy using reduced size models and hence save both experimental and computational hours and contribute to the materials green development and testing plans.

Keywords

• simulation
• modelling
• polymers
• vitrimers
• molecular dynamics