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 mechanism of cesium ions immobilization in the nanometer channel of calcium silicate hydrate: a molecular dynamics study
TL;DR: Based on the intensity profile and resident-time analysis, the adsorption capacities of monovalent cations on the C-S-H surface increase with decrease in the ionic radius, following the sequence of Na+ ≫ K+ > Cs+.
Journal ArticleDOI
Molecular insight into the miscible mechanism of CO2/C10 in bulk phase and nanoslits
TL;DR: In this article, the authors characterized the mass transfer process and determined the minimum miscibility pressure (MMP) of CO2/oil in tight oil reservoirs through molecular simulation, and found that the MMPs in nanoslits were significantly lower than those in bulk phase, thus revealing that rising the probability of molecular interaction is a vital factor affecting the miscible phase.
Journal ArticleDOI
The interpenetration polymer network in a cement paste–waterborne epoxy system
Bo Pang,Bo Pang,Yantao Jia,Sze Dai Pang,Yunsheng Zhang,Yunsheng Zhang,Hongjian Du,Guoqing Geng,Henmei Ni,JiaJia Qian,Hongxia Qiao,Guojian Liu +11 more
TL;DR: In this article, a mesoscale model for IPN visualization based on the Flory-Huggins interaction theory was developed for the first time in cement science, where all the ingredients in the micro-structure were considered as soluble beads with rational sizes based on their properties obtained by molecular dynamic methods.
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A green approach for the reduction of graphene oxide by the ultraviolet/sulfite process.
Ran Yin,Ping Shen,Zeyu Lu +2 more
TL;DR: The research outcomes provide mechanistic insights on the GO reduction by the hydrated electron-based advanced reduction processes, which has great potential for the environmental-friendly and cost-effective reduction of GO.
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Role of carbon nanotube in reinforcing cementitious materials: An experimental and coarse-grained molecular dynamics study
TL;DR: In this article, the role of carbon nanotube (CNT) in reinforcing cementitious materials in the nanocomposite system through an experimental and coarse-grained molecular dynamics approach was investigated.
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.