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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The role of multi-walled carbon nanotubes for improving C-S-H creep property: An insight from atomic force microscope and nuclear magnetic resonance
TL;DR: In this article , the effect of MWCNTs on the creep properties of C-S-H was investigated based on nanoindentation test, and detailed mechanism analysis was carried out by atomic force microscope (AFM) and nuclear magnetic resonance (NMR) in this paper.
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Revisão teórica sobre o potencial da adição do óxido de grafeno em materiais cimentícios
TL;DR: A metodologia empregada for a selecao dos artigos academicos foi o ProKnow-C, (Knowledge Development Process -Constructivist), ferramenta de revisao literaria that permite a evidenciacao do conhecimento academico relacionado ao tema de estudo as mentioned in this paper.
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Improving functional and environmental performance of Portland cement-based materials by graphene nanostructures
Abstract: Nanoparticles can accelerate cement hydration due to their high activity compacting microstructure, and consequently increase the strength. For the industrial production of concrete modified with nanoscale particles, it is necessary to develop an environmentally friendly and cheap technology for the industrial production of nanoparticles. The article presents the results of increasing the operational characteristics of concrete by adding graphene nanostructures obtained by liquid-phase shear exfoliation of graphite. This environmentally friendly technology requires energy costs, at least ten times less than technologies that use ultrasonic treatment of the suspension. Our industrial partner set a specific task: to find the minimum concentration of graphene structures in relation to cement, at which the compressive strength of cement-sand mix increases by 30%. It was experimentally established that at concentrations of graphene nanostructures with respect to cement not more than 0.02%, the compressive strength increases by at least 30%.
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Enhancing the mechanical properties of calcium silicate hydrate by engineering graphene oxide structures via molecular dynamics simulations
Shaoping Mao,Wenjuan Yao +1 more
TL;DR: In this article , the effects of defect type and size, functional group content, and composition on the mechanical properties of the composite were investigated, and the results showed that GO sheets with quadrilateral and hexagonal defects can effectively strengthen GO/C-S-H composites, but GO sheet with triangular defects cannot be enhanced.
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Creep behavior of graphene oxide reinforced cement composites: Experiments, numerical simulations, and prediction models
TL;DR: In this article , the effect of graphene oxide (GO) on the creep behavior of cement composites was investigated macroscopically using a four-bar spring compression creepmeter, and the mechanism of the impact of GO on the hardened cement paste was microscopically identified using a molecular dynamics method.
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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.