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Structure, Dynamics and Mechanical Properties of Cross-linked Calcium Aluminosilicate Hydrate: A
Molecular Dynamics Study
期刊名称： ACS Sustainable Chemistry & Engineering
作者： Yang Jun, Hou Dongshuai, Ding Qingjun
年份： 2018年whitehou
关键词： Hydrolytic reaction;Uniaxial tension;Reactivity;Aluminosilicate chains
迪奥什么意思
polymerization;Reactive molecular dynamics;Low carbon footprint
摘要：C-A-S-H is the main hydration product of environmental friendly concrete with cement material partially substituted by the Al-rich industrial waste. The molecular structure of C-A-S-H gel determines the durability of the material. In this study, the cross-linking C-A-S-H models with Al/Si ratio of 0, 0.05, 0.10, 0.15 and 0.2 is constructed and the structure, reactivity and mechanical properties of the C-A-S-
披着羊皮的狼H gel are investigated by the reactive force field molecular dynamics. The incorporation of aluminate species in the C-A-S-H gel modifies the silicate-aluminate skeleton and interlayer water molecules. On the one hand, the bridging silicate tetrahedron is substituted by the aluminate species that polymerize with defective silicate chains, improve the crystalline order, enhance the Q species connectivity, and transform
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