Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate

Chenyang Li; Shujian Chen; Ye Lu; Wenhui Duan

doi:10.1061/9780784479346

Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate

Chenyang Li, Shujian Chen, Ye Lu, Wenhui Duan

Civil & Environmental Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference Paper › Research › peer-review

6 Citations (Scopus)

Abstract

In recent years, the additions of nanomaterials as reinforcements for cement have attracted great interests. However, the understanding of the interfacial properties between these nanomaterials and the cement matrix is still limited. In this study, molecular dynamics (MD) simulations are conducted to investigate the graphene pullout from calcium silicate hydrate (C-S-H). The jennite is simulated to model the structure of C-S-H. The graphene sheet is pulled out from the jennite matrix by 5 Å each time. The pull-out energy is found to increase linearly with the pull-out displacement. The pull-out force keeps constant (0.538N/m) throughout the pull-out process. This reinforcing mechanism is different with that of the microfibers (or macrofibers) and further research is needed to understand the role of nanomaterials in cement composites.

Original language	English
Title of host publication	CONCREEP 10: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures
Editors	Christian Hellmich, Bernhard Pichler, Johann Kollegger
Place of Publication	Reston VA USA
Publisher	American Society of Civil Engineers
Pages	913 - 918
Number of pages	6
ISBN (Print)	9780784479346
DOIs	https://doi.org/10.1061/9780784479346
Publication status	Published - 2015
Event	International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures (CONCREEP-10) - Vienna University of Technology (TU Wien), Vienna, Austria Duration: 21 Sept 2015 → 23 Sept 2015 Conference number: 10th https://ascelibrary.org/doi/pdf/10.1061/9780784479346.fm (proceedings frontmatter)

Conference

Conference	International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures (CONCREEP-10)
Abbreviated title	CONCREEP-10
Country/Territory	Austria
City	Vienna
Period	21/09/15 → 23/09/15
Internet address	https://ascelibrary.org/doi/pdf/10.1061/9780784479346.fm (proceedings frontmatter)

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10.1061/9780784479346

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Li, C., Chen, S., Lu, Y., & Duan, W. (2015). Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate. In C. Hellmich, B. Pichler, & J. Kollegger (Eds.), CONCREEP 10: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures (pp. 913 - 918). American Society of Civil Engineers. https://doi.org/10.1061/9780784479346

Li, Chenyang ; Chen, Shujian ; Lu, Ye et al. / Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate. CONCREEP 10: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures. editor / Christian Hellmich ; Bernhard Pichler ; Johann Kollegger. Reston VA USA : American Society of Civil Engineers, 2015. pp. 913 - 918

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title = "Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate",

abstract = "In recent years, the additions of nanomaterials as reinforcements for cement have attracted great interests. However, the understanding of the interfacial properties between these nanomaterials and the cement matrix is still limited. In this study, molecular dynamics (MD) simulations are conducted to investigate the graphene pullout from calcium silicate hydrate (C-S-H). The jennite is simulated to model the structure of C-S-H. The graphene sheet is pulled out from the jennite matrix by 5 Å each time. The pull-out energy is found to increase linearly with the pull-out displacement. The pull-out force keeps constant (0.538N/m) throughout the pull-out process. This reinforcing mechanism is different with that of the microfibers (or macrofibers) and further research is needed to understand the role of nanomaterials in cement composites.",

author = "Chenyang Li and Shujian Chen and Ye Lu and Wenhui Duan",

year = "2015",

doi = "10.1061/9780784479346",

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publisher = "American Society of Civil Engineers",

address = "United States of America",

note = "International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures (CONCREEP-10), CONCREEP-10 ; Conference date: 21-09-2015 Through 23-09-2015",

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Li, C, Chen, S, Lu, Y & Duan, W 2015, Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate. in C Hellmich, B Pichler & J Kollegger (eds), CONCREEP 10: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures. American Society of Civil Engineers, Reston VA USA, pp. 913 - 918, International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures (CONCREEP-10), Vienna, Austria, 21/09/15. https://doi.org/10.1061/9780784479346

Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate. / Li, Chenyang; Chen, Shujian; Lu, Ye et al.
CONCREEP 10: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures. ed. / Christian Hellmich; Bernhard Pichler; Johann Kollegger. Reston VA USA: American Society of Civil Engineers, 2015. p. 913 - 918.

Research output: Chapter in Book/Report/Conference proceeding › Conference Paper › Research › peer-review

TY - GEN

T1 - Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate

AU - Li, Chenyang

AU - Chen, Shujian

AU - Lu, Ye

AU - Duan, Wenhui

N1 - Conference code: 10th

PY - 2015

Y1 - 2015

N2 - In recent years, the additions of nanomaterials as reinforcements for cement have attracted great interests. However, the understanding of the interfacial properties between these nanomaterials and the cement matrix is still limited. In this study, molecular dynamics (MD) simulations are conducted to investigate the graphene pullout from calcium silicate hydrate (C-S-H). The jennite is simulated to model the structure of C-S-H. The graphene sheet is pulled out from the jennite matrix by 5 Å each time. The pull-out energy is found to increase linearly with the pull-out displacement. The pull-out force keeps constant (0.538N/m) throughout the pull-out process. This reinforcing mechanism is different with that of the microfibers (or macrofibers) and further research is needed to understand the role of nanomaterials in cement composites.

AB - In recent years, the additions of nanomaterials as reinforcements for cement have attracted great interests. However, the understanding of the interfacial properties between these nanomaterials and the cement matrix is still limited. In this study, molecular dynamics (MD) simulations are conducted to investigate the graphene pullout from calcium silicate hydrate (C-S-H). The jennite is simulated to model the structure of C-S-H. The graphene sheet is pulled out from the jennite matrix by 5 Å each time. The pull-out energy is found to increase linearly with the pull-out displacement. The pull-out force keeps constant (0.538N/m) throughout the pull-out process. This reinforcing mechanism is different with that of the microfibers (or macrofibers) and further research is needed to understand the role of nanomaterials in cement composites.

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SN - 9780784479346

SP - 913

EP - 918

BT - CONCREEP 10: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures

A2 - Hellmich, Christian

A2 - Pichler, Bernhard

A2 - Kollegger, Johann

PB - American Society of Civil Engineers

CY - Reston VA USA

T2 - International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures (CONCREEP-10)

Y2 - 21 September 2015 through 23 September 2015

ER -

Molecular dynamics simulations of graphene pull-out from calcium silicate hydrate

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