Rights statement: This is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, 186, 2020 DOI: 10.1016/j.commatsci.2020.110012
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Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Molecular dynamics simulation of mechanical properties of intercalated GO/C-S-H nanocomposites
AU - Fan, D.
AU - Yang, S.
AU - Saafi, M.
N1 - This is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, 186, 2020 DOI: 10.1016/j.commatsci.2020.110012
PY - 2021/1/1
Y1 - 2021/1/1
N2 - Graphene oxide (GO) cementitious composites have recently attracted considerable interest due to their improved mechanical properties and durability. However, most research is focused on the macroscale performance of these composites with very little experimental and modelling research on the characterization of their nanoscale behavior. This makes the design of these new GO-cementitious composites challenging. In this paper, we present a novel molecular dynamics (MD) model for GO-cementitious nanocomposites to understand their behavior and predict their mechanical and fracture properties. In this model, different numbers of GO nanoplatelets were inserted into the C-S-H structure and a number of nanoscale mechanical parameters and crack bridging mechanism were obtained. The MD simulation results revealed that the addition of GO sheets increased the tensile and compressive strength of C-S-H by roughly 50% and 100%. The MD simulation results also identified a double-peak phenomenon which is an indication of additional plasticity when the intercalated GO/C-S-H structures are subjected to compressive stress. The fracture simulation results showed that the failure mode of the intercalated GO/C-S-H composites was marked by high energy release. The results of fracture simulations with different notch lengths also indicated that the addition of GO could improve the fracture performance due to a good interfacial connection between the GO and the C-S-H gel.
AB - Graphene oxide (GO) cementitious composites have recently attracted considerable interest due to their improved mechanical properties and durability. However, most research is focused on the macroscale performance of these composites with very little experimental and modelling research on the characterization of their nanoscale behavior. This makes the design of these new GO-cementitious composites challenging. In this paper, we present a novel molecular dynamics (MD) model for GO-cementitious nanocomposites to understand their behavior and predict their mechanical and fracture properties. In this model, different numbers of GO nanoplatelets were inserted into the C-S-H structure and a number of nanoscale mechanical parameters and crack bridging mechanism were obtained. The MD simulation results revealed that the addition of GO sheets increased the tensile and compressive strength of C-S-H by roughly 50% and 100%. The MD simulation results also identified a double-peak phenomenon which is an indication of additional plasticity when the intercalated GO/C-S-H structures are subjected to compressive stress. The fracture simulation results showed that the failure mode of the intercalated GO/C-S-H composites was marked by high energy release. The results of fracture simulations with different notch lengths also indicated that the addition of GO could improve the fracture performance due to a good interfacial connection between the GO and the C-S-H gel.
KW - Cementitious materials
KW - Fracture
KW - Graphene oxide
KW - Mechanical properties
KW - Molecular dynamics modeling
KW - Nanocomposites
KW - Calcium silicate
KW - Compressive strength
KW - Durability
KW - Graphene
KW - Cementitious composites
KW - Crack bridging mechanism
KW - Fracture performance
KW - Fracture simulations
KW - Interfacial connections
KW - Mechanical and fracture properties
KW - Mechanical parameters
KW - Molecular dynamics simulations
KW - Molecular dynamics
U2 - 10.1016/j.commatsci.2020.110012
DO - 10.1016/j.commatsci.2020.110012
M3 - Journal article
VL - 186
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
M1 - 110012
ER -