Journal ArticleDOI
Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms
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
Citations
More filters
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
A critical review on research progress of graphene/cement based composites
TL;DR: A critical review on recent research findings about GND modified cement-based materials was conducted in this paper, where the influence of GND on properties of cement matrix including microstructure, hydration, mechanical properties, etc.
Journal ArticleDOI
Graphene-based nanosheets for stronger and more durable concrete: A review
Ezzatollah Shamsaei,Felipe Basquiroto de Souza,Xupei Yao,Emad Benhelal,Abozar Akbari,Wenhui Duan +5 more
TL;DR: Graphene and graphene-based nanosheets (GNS) possess extraordinary mechanical, chemical, thermal and electrical properties, enabling attractive applications, ranging from structural strength/durability improvement, anti-corrosion, to self-cleaning surfaces and energy saving.
Journal ArticleDOI
Experimental study of the effects of graphene oxide on microstructure and properties of cement paste composite
TL;DR: In this paper, the effects of graphene oxide on hydration degrees, macro-mechanical strength and calcium-silicate-hydrate (C-S-H) structure of cement-based composites were investigated through comprehensive experimental tests.
Journal ArticleDOI
Review on the research progress of cement-based and geopolymer materials modified by graphene and graphene oxide
TL;DR: In this paper, the research progress of graphene-based nanomaterials in improving the properties of cement-based materials and geopolymer materials, and points out the main challenges and development prospects of such materials in the construction field in the future.
References
More filters
Journal ArticleDOI
Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium–silicate–hydrate: Interaction energies, structure, and dynamics
Florence Sanchez,L. Zhang +1 more
TL;DR: MD simulations revealed that an optimal number of polar oxygen containing groups may exist for efficient graphitic structure/cement interaction and emphasized the mediating role of Ca(2+) counterions in the interfacial interactions.
Journal ArticleDOI
Shear deformations in calcium silicate hydrates
TL;DR: In this paper, two established model systems for the solid part of the C-S-H gel that are representative of perfectly ordered and very disordered molecular structures: crystal tobermorite and glassy C−S−H are considered.
Journal ArticleDOI
A Molecular Dynamics Study of the Atomic Structure of (CaO)x(SiO2)1-x Glasses
R.N. Mead,Gavin Mountjoy +1 more
TL;DR: The x = 0.5 model is in reasonable agreement with previous experimental studies, and does not substantiate the previous theory of cation ordering, which predicted Ca arranged in sheets.
Journal ArticleDOI
Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water
TL;DR: The Car–Parrinello molecular dynamics method (CPMD) offers an alternative route to capture the electronic properties of molecules, as well as dynamical effects of water confinement in carbon micropores or nanotubes and zeolites.
Journal ArticleDOI
Relationship between short-range order and ease of nucleation in Na2Ca2Si3O9, CaSiO3 and PbSiO3 glasses
TL;DR: In this paper, a relationship between the short-range order around the modifier cations and the crystal nucleation tendency in silicate glasses is demonstrated, and three different silicate systems were studied: wollastonite (CaSiO3), soda-lime-silica (Na2Ca2Si3O9), and lead metasilicate (PbSiO 3) for which nucleation occurs only on the sample surfaces in typical laboratory conditions.