Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms
TL;DR: 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.
Citations
More filters
01 May 1993
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.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. 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. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.
29,323 citations
••
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.
Abstract: Cement based composite materials (CBCM) with superior mechanical strength and excellent durability are always desirable in practical applications. Although considerable research has been reported in the past decades about the use of Nano materials (NMs) for strength and durability enhancement of cement matrix, there is little information available on the use of graphene nano-sheets and their derivatives (GND) in cement-based materials. Particularly the role of GND in hydration processes and their mechanisms of strengthening in cement matrix are unclear. In this paper, a critical review on recent research findings about GND modified cement-based materials was conducted. The review mainly discussed the influence of GND on properties of cement matrix including microstructure, hydration, mechanical properties, etc. The information revealed in this paper would not only provide a comprehensive understanding of the effect of GND on cement composites, but also provide valuable ideas and guidance for similar studies in the future.
227 citations
••
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.
221 citations
••
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.
Abstract: Graphene oxide (GO) has been utilized to strengthen composite materials. In this study, the effects of GO on hydration degrees, macro-mechanical strength and calcium-silicate-hydrate (C-S-H) structure of cement based composites were investigated through comprehensive experimental tests. In addition, the aggregation mechanism of GO was verified by alkaline solution simulations, using Ca(OH)2 and NH3·H2O. Based on the experimental results, it was found that the 3-day and 7-day compressive strengths of cement based composites with 0.2 wt% of GO were increased by 35.7% and 42.3%, respectively as compared to the control. Moreover, the C-S-H structure of cement paste with GO was not observed to have undergone any change via qualitative and quantitative analyses combined with FT-IR, XRD and 29Si-NMR. Besides, the test results of TGA, DTG and 29Si-NMR showed that the hydrated degree of cement paste increased to 10.4% at 28 days when incorporating with 0.1% of GO.
178 citations
••
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.
Abstract: Abstract In recent years, with the higher requirements for the performance of cement-based materials and the call for energy conservation and environmental protection, a wave of research on new materials has set off, and various high-performance concrete and more environmentally friendly geopolymers have appeared in the public. With a view to solving the defects of energy consumption, environmental protection and low toughness of traditional cement-based materials. At the same time, nanomaterials have become a focus of current research. Therefore, the research on the properties of cement-based materials and geopolymers modified by graphene and its derivatives has aroused extensive interest of researchers. Graphene-based nanomaterials are one of them. Because of their large specific surface area, excellent physical properties have been favored by many researchers. This paper reviews 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.
158 citations
References
More filters
••
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.
32,670 citations
01 May 1993
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.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. 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. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.
29,323 citations
••
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.
Abstract: We measured the elastic properties and intrinsic breaking strength of free-standing monolayer graphene membranes by nanoindentation in an atomic force microscope. The force-displacement behavior is interpreted within a framework of nonlinear elastic stress-strain response, and yields second- and third-order elastic stiffnesses of 340 newtons per meter (N m(-1)) and -690 Nm(-1), respectively. The breaking strength is 42 N m(-1) and represents the intrinsic strength of a defect-free sheet. These quantities correspond to a Young's modulus of E = 1.0 terapascals, third-order elastic stiffness of D = -2.0 terapascals, and intrinsic strength of sigma(int) = 130 gigapascals for bulk graphite. These experiments establish graphene as the strongest material ever measured, and show that atomically perfect nanoscale materials can be mechanically tested to deformations well beyond the linear regime.
18,008 citations
••
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.
Abstract: Graphene sheets offer extraordinary electronic, thermal and mechanical properties and are expected to find a variety of applications. A prerequisite for exploiting most proposed applications for graphene is the availability of processable graphene sheets in large quantities. The direct dispersion of hydrophobic graphite or graphene sheets in water without the assistance of dispersing agents has generally been considered to be an insurmountable challenge. Here we report that chemically converted graphene sheets obtained from graphite can readily form stable aqueous colloids through electrostatic stabilization. This discovery has enabled us to develop a facile approach to large-scale production of aqueous graphene dispersions without the need for polymeric or surfactant stabilizers. Our findings make 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.
8,534 citations
••
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.
Abstract: A second-generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism is presented. This potential allows 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. This revised potential contains improved analytic functions and an extended database relative to an earlier version (Brenner D W 1990 Phys. Rev. B 42 9458). These lead to a significantly better description of bond energies, lengths, and force constants for hydrocarbon molecules, as well as elastic properties, interstitial defect energies, and surface energies for diamond.
3,359 citations