Nano-engineering of the mechanical properties of tobermorite 14 Å with graphene via molecular dynamics simulations

被引：24

作者：

Al-Muhit, B. ^{[1
]}

Sanchez, F. ^{[1
]}

机构：

[1] Vanderbilt Univ, Dept Civil & Environm Engn, PMB 351831,2301 Vanderbilt Pl, Nashville, TN 37235 USA

来源：

CONSTRUCTION AND BUILDING MATERIALS | 2020年 / 233卷

基金：

美国国家科学基金会;

关键词：

Molecular dynamics; Nanocomposite; Tobermorite; Graphene; Interface; Molecular friction; Mechanical properties; CALCIUM-SILICATE-HYDRATE; C-S-H; ELASTIC PROPERTIES; INTERACTION ENERGIES; CEMENT; BEHAVIOR; SCALE; NANOINDENTATION; CONCRETE; CLAY;

D O I：

10.1016/j.conbuildmat.2019.117237

中图分类号：

TU [建筑科学];

学科分类号：

0813 ;

摘要：

The tensile and shear properties of tobermorite 14 angstrom-based structures reinforced with a single graphene sheet (GS) interfacing with either the surface water, octahedral calcium, or tetrahedral silicate layer were investigated using molecular dynamics simulations. The GS contributed to a significant increase in the XY-plane tensile (180%-360%) and shear (90%-225%) strengths, stiffness, and toughness while degrading the out-of-plane properties of the tobermorite structures. The water interface promoted molecular friction (intermolecular forces) and resulted in greater in-plane fracture tensile strength and toughness but a lower shear toughness than when the GS interfaced with the dry solid surfaces. (C) 2019 Elsevier Ltd. All rights reserved.

引用

页数：22

共 86 条

[61] Cement and Concrete Nanoscience and Nanotechnology [J].

Raki, Laila ;

Beaudoin, James ;

Alizadeh, Rouhollah ;

Makar, Jon ;

Sato, Taijiro .

MATERIALS, 2010, 3 (02) :918-942

[62] Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate: Interaction energies, structure, and dynamics [J].

Sanchez, F. ;

Zhang, L. .

JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2008, 323 (02) :349-358

[63] Interaction energies, structure, and dynamics at functionalized graphitic structure-liquid phase interfaces in an aqueous calcium sulfate solution by molecular dynamics simulation [J].

Sanchez, F. ;

Zhang, L. .

CARBON, 2010, 48 (04) :1210-1223

[64] Nanotechnology in concrete - A review [J].

Sanchez, Florence ;

Sobolev, Konstantin .

CONSTRUCTION AND BUILDING MATERIALS, 2010, 24 (11) :2060-2071

[65] First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite [J].

Shahsavari, Rouzbeh ;

Buehler, Markus J. ;

Pellenq, Roland J. -M. ;

Ulm, Franz-Josef .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2009, 92 (10) :2323-2330

[66]

Shirley M., 2016, MODEL SIMUL MATER SC, V24

[67] Simulations of the Quartz(10(1)over-bar1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments [J].

Skelton, A. A. ;

Fenter, P. ;

Kubicki, J. D. ;

Wesolowski, D. J. ;

Cummings, P. T. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (05) :2076-2088

[68] Determining the elastic constants of hydrocarbons of heavy oil products using molecular dynamics simulation approach [J].

Stetsenko, Maksym S. .

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 2015, 126 :124-130

[69] Continuum interpretation of virial stress in molecular simulations [J].

Subramaniyan, Arun K. ;

Sun, C. T. .

INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 2008, 45 (14-15) :4340-4346

[70] Structural, bonding, anisotropic mechanical and thermal properties of Al4SiC4 and Al4Si2C5 by first-principles investigations [J].

Sun, Liang ;

Gao, Yimin ;

Li, Yefei ;

Yoshida, Katsumi ;

Yano, Toyohiko ;

Yi, Dawei .

JOURNAL OF ASIAN CERAMIC SOCIETIES, 2016, 4 (03) :289-298

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