Journal ArticleDOI
Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms
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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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Dissolution characteristics of chloride ion in alkali residue and its effect on the properties of light-weighted soil
TL;DR: In this article , a washing program is proposed to remove chloride ions (Cl-) in alkali residue (AR) and manufacture AR-based light-weighted soil (A-LS). Several tests were conducted to analyze the influence of the number of washing cycles on AR and the performance of A-SL.
Journal ArticleDOI
Reaction kinetics, mechanical characteristics, and microstructure of steel slag-cement binder modified with graphene oxide
TL;DR: Graphene oxide (GO) was utilized as an additive to encourage the development of early strength in order to improve steel slag cement's low early strength as mentioned in this paper , and the results demonstrated that the inclusion of SS retarded cement's hydration, leading to a degradation of compressive strength and microstructure.
Journal ArticleDOI
Molecular dynamics simulation investigation on the anti-freezing mechanisms of CSH-GS/GO interfaces
Terence Lee Chek Liang,Yuanming Lai,Dongshuai Hou,Wansheng Pei,Muhan Wang,Fan Yu,Qingrui Yang,Yi Yang,Hongwei Li +8 more
TL;DR: In this paper , the authors performed molecular dynamics simulation to reveal the icing processes of CSH-GS/GO interfaces and found that GS-CSH interfaces can greatly suppress the crystallization process of ice compared to the original CSH surface.
OtherDOI
The Future and Development Trends of Concrete
TL;DR: The accumulated data in concrete industry is big enough to train artificial intelligence-based models to predict properties with high accuracy and reliability, to design concrete mixtures based on particular targets and service environment, or to fully validate numerical models as discussed by the authors .
Journal ArticleDOI
Synergic Effect of Defects on Carbon Nanoparticles under interaction with Calcium Silicate Hydrate Composites
TL;DR: In this article , Density functional theory (DFT) and molecular dynamics (MD) were used to determine the nature of the interactions between the Tubermorite 14 Å and graphene, showing that single vacancies are highly likely to bond with the silicate chains, with a bond energy of −90 kcal/mol at 1.5 Å length.
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.
Journal ArticleDOI
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.