Green Characterization of Advanced Sustainable Materials for Engineering Applications: Determination of Thermal Properties using Molecular Dynamics | ||
| Port-Said Engineering Research Journal | ||
| Article 5, Volume 27, Issue 3, September 2023, Pages 59-69 PDF (1.1 M) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/pserj.2023.214313.1246 | ||
| Authors | ||
| Mohamed Abdallah1; Laila Khairat1; Wolfgang Verestek2; Siegfried Schmauder2; Khloud Omar3; Marwa Hany4; Hesham Ibrahim5; Wael Abu Elmagd6; Amna Ramzy* 1 | ||
| 1Department of Materials Engineering, Faculty of Engineering and Materials Science, German University in Cairo | ||
| 2Institute of Materials Testing, Materials Science and Strength of Materials, University of Stuttgart | ||
| 3Chemical Administration Centre | ||
| 4Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German University in Cairo Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German International University | ||
| 5Department of Mechatronics, Faculty of Engineering and Materials Science, German University in Cairo | ||
| 6Chemistry Department, Faculty of Sciences, Ain Shams University | ||
| 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 | ||
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