Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene

Feng Liu; Ning Hu; Huiming Ning; Yaolu Liu; Yuan Li; Liangke Wu

doi:10.1016/j.commatsci.2015.06.023

Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene

Feng Liu, Ning Hu, Huiming Ning, Yaolu Liu, Yuan Li, Liangke Wu

Research output: Contribution to journal › Article › peer-review

111 Citations (Scopus)

Abstract

Abstract Interfacial mechanical properties between nanofiller and matrix in various nanocomposites are extremely important for the load transfer capability between the nanofiller and the matrix. In this study, molecular dynamics (MD) simulations were carried out to investigate the interfacial mechanical properties of polyethylene (PE) and poly (methyl methacrylate) (PMMA) polymer nanocomposites reinforced by graphene. The influences of graphene wrinkles, matrix type, polymer chain length, and pull-out velocity of graphene sheet (GR) on the interfacial mechanical properties were systematically explored. The results show that compared with a flat GR, a wrinkled GR can effectively enhance the interfacial mechanical properties. The pull-out velocity of wrinkled GR has a great impact on the interfacial mechanical properties of both the GR/PE and GR/PMMA nanocomposites. The influence of the polymer molecule chain length on the interfacial mechanical properties is small in the GR/PE system, but very significant in the GR/PMMA system.

Original language	English
Article number	6581
Pages (from-to)	160-167
Number of pages	8
Journal	Computational Materials Science
Volume	108
Issue number	PA
DOIs	https://doi.org/10.1016/j.commatsci.2015.06.023
Publication status	Published - 2015 Jul 6

Keywords

Interfacial mechanical property
Molecular dynamics
Nanocomposites
Pull-out
Wrinkled graphene sheet

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/j.commatsci.2015.06.023

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title = "Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene",

abstract = "Abstract Interfacial mechanical properties between nanofiller and matrix in various nanocomposites are extremely important for the load transfer capability between the nanofiller and the matrix. In this study, molecular dynamics (MD) simulations were carried out to investigate the interfacial mechanical properties of polyethylene (PE) and poly (methyl methacrylate) (PMMA) polymer nanocomposites reinforced by graphene. The influences of graphene wrinkles, matrix type, polymer chain length, and pull-out velocity of graphene sheet (GR) on the interfacial mechanical properties were systematically explored. The results show that compared with a flat GR, a wrinkled GR can effectively enhance the interfacial mechanical properties. The pull-out velocity of wrinkled GR has a great impact on the interfacial mechanical properties of both the GR/PE and GR/PMMA nanocomposites. The influence of the polymer molecule chain length on the interfacial mechanical properties is small in the GR/PE system, but very significant in the GR/PMMA system.",

keywords = "Interfacial mechanical property, Molecular dynamics, Nanocomposites, Pull-out, Wrinkled graphene sheet",

author = "Feng Liu and Ning Hu and Huiming Ning and Yaolu Liu and Yuan Li and Liangke Wu",

note = "Funding Information: This work was supported by the National Natural Science Foundation of China (No. 11372104 , No. 75121543 , No. 11332013 and No. 11372363 ). The authors acknowledge Prof. C.B. Fan (Beijing Institute of Technology, China) and Dr. Fuhao Mo (Hunan University, China) for kindly providing the computational resources.",

year = "2015",

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day = "6",

doi = "10.1016/j.commatsci.2015.06.023",

language = "English",

volume = "108",

pages = "160--167",

journal = "Computational Materials Science",

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TY - JOUR

T1 - Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene

AU - Liu, Feng

AU - Hu, Ning

AU - Ning, Huiming

AU - Liu, Yaolu

AU - Li, Yuan

AU - Wu, Liangke

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China (No. 11372104 , No. 75121543 , No. 11332013 and No. 11372363 ). The authors acknowledge Prof. C.B. Fan (Beijing Institute of Technology, China) and Dr. Fuhao Mo (Hunan University, China) for kindly providing the computational resources.

PY - 2015/7/6

Y1 - 2015/7/6

N2 - Abstract Interfacial mechanical properties between nanofiller and matrix in various nanocomposites are extremely important for the load transfer capability between the nanofiller and the matrix. In this study, molecular dynamics (MD) simulations were carried out to investigate the interfacial mechanical properties of polyethylene (PE) and poly (methyl methacrylate) (PMMA) polymer nanocomposites reinforced by graphene. The influences of graphene wrinkles, matrix type, polymer chain length, and pull-out velocity of graphene sheet (GR) on the interfacial mechanical properties were systematically explored. The results show that compared with a flat GR, a wrinkled GR can effectively enhance the interfacial mechanical properties. The pull-out velocity of wrinkled GR has a great impact on the interfacial mechanical properties of both the GR/PE and GR/PMMA nanocomposites. The influence of the polymer molecule chain length on the interfacial mechanical properties is small in the GR/PE system, but very significant in the GR/PMMA system.

AB - Abstract Interfacial mechanical properties between nanofiller and matrix in various nanocomposites are extremely important for the load transfer capability between the nanofiller and the matrix. In this study, molecular dynamics (MD) simulations were carried out to investigate the interfacial mechanical properties of polyethylene (PE) and poly (methyl methacrylate) (PMMA) polymer nanocomposites reinforced by graphene. The influences of graphene wrinkles, matrix type, polymer chain length, and pull-out velocity of graphene sheet (GR) on the interfacial mechanical properties were systematically explored. The results show that compared with a flat GR, a wrinkled GR can effectively enhance the interfacial mechanical properties. The pull-out velocity of wrinkled GR has a great impact on the interfacial mechanical properties of both the GR/PE and GR/PMMA nanocomposites. The influence of the polymer molecule chain length on the interfacial mechanical properties is small in the GR/PE system, but very significant in the GR/PMMA system.

KW - Interfacial mechanical property

KW - Molecular dynamics

KW - Nanocomposites

KW - Pull-out

KW - Wrinkled graphene sheet

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Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene

Abstract

Keywords

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