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 sucrose on enhancing properties of graphene oxide reinforced cement composites containing fly ash
TL;DR: In this paper, the effect of sucrose (S) on the dispersion of GO in simulated cement pore solution and the fluidity, mechanical strength, microstructure and other properties of GO-fly ash-cement mortar were investigated.
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Experimental study on fracture mechanics of cementitious materials reinforced by graphene oxide–silica nanocomposites
TL;DR: In this paper , the fracture surface morphology and the crack development in mortar were detected by ultra-depth microscopy and scanning electron microscopy, and the results demonstrate that the addition of GO-nanoSiO2 is more beneficial to improve the fracture properties of cementitious materials than pristine GO and the amount of nano-silica grafted on GO surface affects its enhancement effect.
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Water Transport Mechanisms of Poly(acrylic acid), Poly(vinyl alcohol), and Poly(ethylene glycol) in C-S-H Nanochannels: A Molecular Dynamics Study.
TL;DR: PEG has the best water blocking effect under the same simulated conditions, followed by PVA, and PAA is the most unfavorable, according to molecular dynamics simulations used to study the effects of polyacrylic acid, polyvinyl alcohol, and polyethylene glycol on the durability of modified cement-based materials.
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High-temperature properties of cement paste with graphene oxide agglomerates
TL;DR: In this article , the authors investigated the high-temperature properties of cement pastes with graphene oxide (GO) agglomerates at temperatures of 105 °C, 200 °C and 300 °C.
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Investigating the reinforcing mechanism and optimized dosage of pristine graphene for enhancing mechanical strengths of cementitious composites
Van Dac Ho,Ching-Tai Ng,Togay Ozbakkaloglu,Ramesh Karunagaran,Farzaneh Farivar,Andy Goodwin,Craig Mc Guckin,Van Duong Ho,Dusan Losic +8 more
TL;DR: In this paper, the proposed reinforcing mechanism and optimized dosage of pristine graphene (PRG) for enhancing mechanical, physicochemical and microstructural properties of cementitious mortar composites are presented.
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.