Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites
Cellulose nanocrystals (CNCs) have received a significant amount of attention due to their excellent physiochemical properties. Herein, based on bioinspired layered materials with excellent mechanical properties, a CNCs-graphene layered structure with covalent linkages (C-C bond) is constructed. The...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/23/4170 |
| _version_ | 1797462597389254656 |
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| author | Xingli Zhang Zhiyue Chen Liyan Lu Jiankai Wang |
| author_facet | Xingli Zhang Zhiyue Chen Liyan Lu Jiankai Wang |
| author_sort | Xingli Zhang |
| collection | DOAJ |
| description | Cellulose nanocrystals (CNCs) have received a significant amount of attention due to their excellent physiochemical properties. Herein, based on bioinspired layered materials with excellent mechanical properties, a CNCs-graphene layered structure with covalent linkages (C-C bond) is constructed. The mechanical properties are systematically studied by molecular dynamics (MD) simulations in terms of the effects of temperature, strain rate and the covalent bond content. Compared to pristine CNCs, the mechanical performance of the CNCs-graphene layered structure has significantly improved. The elastic modulus of the layered structure decreases with the increase of temperature and increases with the increase of strain rate and covalent bond coverage. The results show that the covalent bonding and van der Waals force interactions at the interfaces play an important role in the interfacial adhesion and load transfer capacity of composite materials. These findings can be useful in further modeling of other graphene-based polymers at the atomic scale, which will be critical for their potential applications as functional materials. |
| first_indexed | 2024-03-09T17:38:52Z |
| format | Article |
| id | doaj.art-97d22e0ab1174be184c94f99532d2cd3 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T17:38:52Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-97d22e0ab1174be184c94f99532d2cd32023-11-24T11:46:36ZengMDPI AGNanomaterials2079-49912022-11-011223417010.3390/nano12234170Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered NanocompositesXingli Zhang0Zhiyue Chen1Liyan Lu2Jiankai Wang3College of Mechanical and Electrical Engineering, Northeast Forestry University, Harbin 150040, ChinaCollege of Underwater Acoustic Engineering, Harbin Engineering University, Harbin 150009, ChinaCollege of Mechanical and Electrical Engineering, Northeast Forestry University, Harbin 150040, ChinaCollege of Mechanical and Electrical Engineering, Northeast Forestry University, Harbin 150040, ChinaCellulose nanocrystals (CNCs) have received a significant amount of attention due to their excellent physiochemical properties. Herein, based on bioinspired layered materials with excellent mechanical properties, a CNCs-graphene layered structure with covalent linkages (C-C bond) is constructed. The mechanical properties are systematically studied by molecular dynamics (MD) simulations in terms of the effects of temperature, strain rate and the covalent bond content. Compared to pristine CNCs, the mechanical performance of the CNCs-graphene layered structure has significantly improved. The elastic modulus of the layered structure decreases with the increase of temperature and increases with the increase of strain rate and covalent bond coverage. The results show that the covalent bonding and van der Waals force interactions at the interfaces play an important role in the interfacial adhesion and load transfer capacity of composite materials. These findings can be useful in further modeling of other graphene-based polymers at the atomic scale, which will be critical for their potential applications as functional materials.https://www.mdpi.com/2079-4991/12/23/4170cellulose nanocrystalsgraphenelayered nanocompositesmolecular dynamics simulationmechanical properties |
| spellingShingle | Xingli Zhang Zhiyue Chen Liyan Lu Jiankai Wang Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites Nanomaterials cellulose nanocrystals graphene layered nanocomposites molecular dynamics simulation mechanical properties |
| title | Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites |
| title_full | Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites |
| title_fullStr | Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites |
| title_full_unstemmed | Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites |
| title_short | Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites |
| title_sort | molecular dynamics simulations of the mechanical properties of cellulose nanocrystals graphene layered nanocomposites |
| topic | cellulose nanocrystals graphene layered nanocomposites molecular dynamics simulation mechanical properties |
| url | https://www.mdpi.com/2079-4991/12/23/4170 |
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