Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework
Abstract This paper presents a comprehensive molecular dynamics study on the effects of the stoichiometric ratio of epoxy:hardener, hardener's linear and cyclic structure, and number of aromatic rings on the interfacial characteristics of graphene/epoxy nanocomposite. The van der Waals gap and...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2023-08-01
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| Series: | Macromolecular Materials and Engineering |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/mame.202300030 |
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| author | Saeed Siahtiri Abolfazl Alizadeh Sahraei Abdol Hadi Mokarizadeh Mostafa Baghani Mahdi Bodaghi Majid Baniassadi |
| author_facet | Saeed Siahtiri Abolfazl Alizadeh Sahraei Abdol Hadi Mokarizadeh Mostafa Baghani Mahdi Bodaghi Majid Baniassadi |
| author_sort | Saeed Siahtiri |
| collection | DOAJ |
| description | Abstract This paper presents a comprehensive molecular dynamics study on the effects of the stoichiometric ratio of epoxy:hardener, hardener's linear and cyclic structure, and number of aromatic rings on the interfacial characteristics of graphene/epoxy nanocomposite. The van der Waals gap and polymer peak density as a function of the type of the hardener is calculated by analyzing the local mass density profile. Additionally, steered molecular dynamics are used to conduct normal pull‐out of graphene to study the effect of the mentioned features of hardeners on the interfacial mechanical properties of nanocomposites, including traction force, separation distance, and distribution quality of reacted epoxide rings in the epoxy. Influence of the hardeners on the damage mechanism and its initiation point are also studied by analyzing the evolution of local mass density profile during the normal pull‐out simulation. It is seen that stoichiometric ratio and geometrical structure of the hardeners affect the interfacial strength. It is also revealed that the hardener type can change the epoxy damage initiation point. The damage occurs in the interphase region for a higher stoichiometric ratio or cyclic structure of hardener. In comparison, for hardener's lower stoichiometric ratio and non‐cyclic structure, failure begins in the epoxy near graphene layers. |
| first_indexed | 2024-03-11T14:44:02Z |
| format | Article |
| id | doaj.art-23831ae8cc2e455f8475e9dde6f53c1c |
| institution | Directory Open Access Journal |
| issn | 1438-7492 1439-2054 |
| language | English |
| last_indexed | 2024-03-11T14:44:02Z |
| publishDate | 2023-08-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Macromolecular Materials and Engineering |
| spelling | doaj.art-23831ae8cc2e455f8475e9dde6f53c1c2023-10-30T13:02:23ZengWiley-VCHMacromolecular Materials and Engineering1438-74921439-20542023-08-013088n/an/a10.1002/mame.202300030Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics FrameworkSaeed Siahtiri0Abolfazl Alizadeh Sahraei1Abdol Hadi Mokarizadeh2Mostafa Baghani3Mahdi Bodaghi4Majid Baniassadi5School of Mechanical Engineering, College of Engineering University of Tehran Tehran 1417614411 IranDepartment of Chemical Engineering Université Laval 1065 Avenue de la Médecine Québec G1V 0A6 CanadaDepartment of Polymer Science University of Akron Akron Ohio 44325 USASchool of Mechanical Engineering, College of Engineering University of Tehran Tehran 1417614411 IranDepartment of Engineering, School of Science and Technology Nottingham Trent University Nottingham NG11 8NS UKSchool of Mechanical Engineering, College of Engineering University of Tehran Tehran 1417614411 IranAbstract This paper presents a comprehensive molecular dynamics study on the effects of the stoichiometric ratio of epoxy:hardener, hardener's linear and cyclic structure, and number of aromatic rings on the interfacial characteristics of graphene/epoxy nanocomposite. The van der Waals gap and polymer peak density as a function of the type of the hardener is calculated by analyzing the local mass density profile. Additionally, steered molecular dynamics are used to conduct normal pull‐out of graphene to study the effect of the mentioned features of hardeners on the interfacial mechanical properties of nanocomposites, including traction force, separation distance, and distribution quality of reacted epoxide rings in the epoxy. Influence of the hardeners on the damage mechanism and its initiation point are also studied by analyzing the evolution of local mass density profile during the normal pull‐out simulation. It is seen that stoichiometric ratio and geometrical structure of the hardeners affect the interfacial strength. It is also revealed that the hardener type can change the epoxy damage initiation point. The damage occurs in the interphase region for a higher stoichiometric ratio or cyclic structure of hardener. In comparison, for hardener's lower stoichiometric ratio and non‐cyclic structure, failure begins in the epoxy near graphene layers.https://doi.org/10.1002/mame.202300030damage mechanismsgraphene/epoxy nanocompositesinterfacial characteristicsinterphase zonesmolecular dynamics simulations |
| spellingShingle | Saeed Siahtiri Abolfazl Alizadeh Sahraei Abdol Hadi Mokarizadeh Mostafa Baghani Mahdi Bodaghi Majid Baniassadi Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework Macromolecular Materials and Engineering damage mechanisms graphene/epoxy nanocomposites interfacial characteristics interphase zones molecular dynamics simulations |
| title | Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework |
| title_full | Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework |
| title_fullStr | Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework |
| title_full_unstemmed | Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework |
| title_short | Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework |
| title_sort | influence of curing agents molecular structures on interfacial characteristics of graphene epoxy nanocomposites a molecular dynamics framework |
| topic | damage mechanisms graphene/epoxy nanocomposites interfacial characteristics interphase zones molecular dynamics simulations |
| url | https://doi.org/10.1002/mame.202300030 |
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