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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Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics
TL;DR: In this article , a characterization study of the interfacial interaction between different types of graphene nanoplatelets and an epoxy matrix is computationally performed, and molecular dynamics simulations with a reactive force field are performed on a localized model of the suggested nanocomposite.
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Graphene oxide’s regenerative acidity and its effects on the hydration of Type II Portland Cement
TL;DR: In this article , the effects of graphene oxide (GO) on the hydration of an environment-friendly Type II Portland Cement were investigated, showing that high-hydroxyl GO (HGO) showed accelerated and greater early-age hydration, measured via heat of hydration and XRD.
Journal ArticleDOI
Concrete Modification Using Graphene and Graphene Oxide
A. Mashhadani,V. Pershin +1 more
TL;DR: In this article, low-layer graphene has better prospects since it is cheaper and its production technology is environmentally friendly, and the viability and future of graphene largely depend on the availability of such a method that allows mass production of high-quality graphene at an affordable price.
Journal ArticleDOI
Debonding mechanisms of epoxy from calcium silicate hydrate surface under the conditions of saline solution at elevated temperature
TL;DR: In this article , molecular dynamics is applied to explore the debonding mechanisms of epoxy from C-S-H surface under the coupling effect of water, ions, and temperature, and the results show that temperature elevation promotes the structure relaxation of C−S−H/epoxy interface, which optimizes the coordination structure at interface and increases interface energy.
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Study on graphene oxide reinforced magnesium phosphate cement composites
Yufeng Fan,Guosheng Zhang,Yue Li +2 more
TL;DR: In this article , the effect of GO addition on the hydration, microstructure and mechanical properties of magnesium phosphate cement (MPC) composites was presented. And the functional groups, mechanical properties, phase composition and reinforcement mechanism of the GO-MPC composites were tested and analyzed.
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.