Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation
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In this article, the authors introduced the development history of molecular dynamics simulation and its application in cement-based materials, and explained the basic concepts and analysis process in MD simulation, focusing on the various modeling methods, force field selection and research results.About:
This article is published in Construction and Building Materials.The article was published on 2021-12-20 and is currently open access. It has received 13 citations till now.read more
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Improving the adhesion properties of cement/epoxy interface using graphene-based nanomaterials: Insights from molecular dynamics simulation
Ashraf Awadh Bahraq,Mohammed A. Al-Osta,Ime B. Obot,Omar S. Baghabra Al-Amoudi,Tawfik A. Saleh,Mohammed Maslehuddin +5 more
TL;DR: In this article , the interfacial properties between the cross-linked epoxy and hydrated calcium silicate (C-S-H) using graphene (GR) and graphene oxide (GO) nanomaterials were investigated utilizing molecular dynamics (MD) simulation.
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Molecular-level investigation on the effect of surface moisture on the bonding behavior of cement-epoxy interface
Ashraf Awadh Bahraq,Ime B. Obot,Mohammed A. Al-Osta,Omar S. Baghabra Al-Amoudi,Mohammed Maslehuddin +4 more
TL;DR: In this article , the effect of surface moisture at the epoxy/cement interface using molecular dynamics (MD) simulation was investigated, and it was found that the detachment increased at higher moisture contents due to an increase in the adhesion between the C-S-H and water molecules where the latter form hydrogen bonds with the substrate.
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Novel understanding of damage mechanism of engineered cementitious composites after exposed to elevated temperatures: An experimental and molecular dynamics study
TL;DR: In this paper , the performance of engineered cementitious composites (ECC) at high temperature was analyzed from the aspects of macroscopic mechanical properties, microstructural characteristics and molecular-scale interfaces.
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Mechanical properties and hydration mechanism of high-volume ultra-fine iron ore tailings cementitious materials
TL;DR: In this paper , the effect of high-volume ultra-fine IOT on the mechanical properties and hydration mechanism of cementitious materials was investigated using a laser particle-size analyzer, scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FT-IR), and inductively coupled plasma (ICP).
References
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VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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Helical microtubules of graphitic carbon
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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.
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Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
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A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).