Journal ArticleDOI
Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms
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TLDR
In this article, the effects of graphene and graphene oxide on the hydration, microstructures and mechanical properties of cement paste were investigated by using reactive force field molecular dynamics (MD), revealing that functional hydroxyl groups in GO provide non-bridging oxygen (NBO) sites that accept hydrogen-bonds of interlayer water molecules in the calcium silicate hydrate (CSH).About:
This article is published in Carbon.The article was published on 2017-05-01. It has received 278 citations till now. The article focuses on the topics: Calcium silicate hydrate & Graphene.read more
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Tuning interfacial structure and mechanical properties of graphene oxide sheets/polymer nanocomposites by controlling functional groups of polymer
TL;DR: In this article, the effects of functional groups on interface strength and stiffness were quantitatively studied and the relation between interface performances, H-bond density, and functional group polarity was uncovered.
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Reinforced impermeability of cementitious composites using graphene oxide-carbon nanotube hybrid under different water-to-cement ratios
TL;DR: In this article, the effectiveness and mechanisms of graphene oxide (GO) and multi-walled carbon nanotubes (MWCNTs) admixtures on the impermeability of cementitious composites were investigated, and fractal dimensions were utilized to exploit the relationship between the pore structures and permeability-related properties.
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Carbon nanomaterials enhanced cement-based composites: advances and challenges
TL;DR: In this article, a comprehensive review of the properties of carbon nanomaterials, current developments and novel techniques in carbon-nodes enhanced cement-based composites (CN-CBCs) is presented.
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Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites.
TL;DR: It is expected that the molecular-scale mechanisms interpreted here will shed new light on the stress-activated chemical interactions at the organic/inorganic interfaces, and help eliminate the brittleness of cement-based materials on a genetic level.
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Effect of characteristics of chemical combined of graphene oxide-nanosilica nanocomposite fillers on properties of cement-based materials
TL;DR: In this article, a sol-gel-based solution of graphene oxide-nanosilica (GO-NS) was used to prevent GO from aggregating, which resulted in a cooperative improvement in the mechanical properties of cement composite.
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
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Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
TL;DR: Graphene is established as the strongest material ever measured, and atomically perfect nanoscale materials can be mechanically tested to deformations well beyond the linear regime.
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Processable aqueous dispersions of graphene nanosheets
TL;DR: It is reported that chemically converted graphene sheets obtained from graphite can readily form stable aqueous colloids through electrostatic stabilization, making it possible to process graphene materials using low-cost solution processing techniques, opening up enormous opportunities to use this unique carbon nanostructure for many technological applications.
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A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
Donald W. Brenner,Olga Shenderova,Judith A. Harrison,Steven J. Stuart,Boris Ni,Susan B. Sinnott +5 more
TL;DR: Brenner as mentioned in this paper presented a second generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism, allowing for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems.