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

Article

Last updated: 04 Jan 2025

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Chemical Engineering

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.

DOI

10.21608/pserj.2023.214313.1246

Keywords

Simulation, Modelling, polymers, vitrimers, Molecular Dynamics

Authors

First Name

Mohamed

Last Name

Abdallah

MiddleName

-

Affiliation

Department of Materials Engineering, Faculty of Engineering and Materials Science, German University in Cairo

Email

mohamed.essammohamed@student.guc.edu.eg

City

Cairo

Orcid

-

First Name

Laila

Last Name

Khairat

MiddleName

-

Affiliation

Department of Materials Engineering, Faculty of Engineering and Materials Science, German University in Cairo

Email

laila.khairat@guc.edu.eg

City

Cairo

Orcid

-

First Name

Wolfgang

Last Name

Verestek

MiddleName

-

Affiliation

Institute of Materials Testing, Materials Science and Strength of Materials, University of Stuttgart

Email

wolfgang.verestek@imwf.uni-stuttgart.de

City

Stuttgart, Germany

Orcid

-

First Name

Siegfried

Last Name

Schmauder

MiddleName

-

Affiliation

Institute of Materials Testing, Materials Science and Strength of Materials, University of Stuttgart

Email

siegfried.schmauder@imwf.uni-stuttgart.de

City

Stuttgart

Orcid

-

First Name

Khloud

Last Name

Omar

MiddleName

-

Affiliation

Chemical Administration Centre

Email

khloud_science@yahoo.com

City

Cairo

Orcid

-

First Name

Marwa

Last Name

Hany

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German University in Cairo Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German International University

Email

marwa.hany@guc.edu.eg

City

Cairo

Orcid

-

First Name

Hesham

Last Name

Ibrahim

MiddleName

-

Affiliation

Department of Mechatronics, Faculty of Engineering and Materials Science, German University in Cairo

Email

hesham.hamed-ahmed@guc.edu.eg

City

Cairo

Orcid

-

First Name

Wael

Last Name

Abu Elmagd

MiddleName

-

Affiliation

Chemistry Department, Faculty of Sciences, Ain Shams University

Email

waelmagd97@sci.asu.edu.eg

City

-

Orcid

-

First Name

Amna

Last Name

Ramzy

MiddleName

-

Affiliation

Department of Materials Engineering, Faculty of Engineering and Materials Science, German University in Cairo

Email

amna.ramzy@guc.edu.eg

City

-

Orcid

0000-0002-5768-7654

Volume

27

Article Issue

3

Related Issue

43480

Issue Date

2023-09-01

Receive Date

2023-05-30

Publish Date

2023-09-01

Page Start

59

Page End

69

Print ISSN

1110-6603

Online ISSN

2536-9377

Article File

PSERJ_Volume 27_Issue 3_Pages 59-69.pdf

PDF . 1.2MB

Link

https://pserj.journals.ekb.eg/article_307378.html

Detail API

https://pserj.journals.ekb.eg/service?article_code=307378

Order

5

Type

Original Article

Type Code

813

Publication Type

Journal

Publication Title

Port-Said Engineering Research Journal

Publication Link

https://pserj.journals.ekb.eg/

MainTitle

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

Details

Type

Article

Created At

24 Dec 2024