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The effect of Na+ and H2O on structural and mechanical properties of coal gangue-based geopolymer: Molecular dynamics simulation and experimental study

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成果类型:
期刊论文
作者:
Wang, Rui;Wang, Jingsong*;Song, Qingchun
通讯作者:
Wang, Jingsong
作者机构:
[Wang, Rui] Univ South China, Sch Resource Environm & Safety Engn, Hengyang 421001, Hunan, Peoples R China.
[Wang, Jingsong; Song, Qingchun] Univ South China, Sch Civil Engn, Hengyang 421001, Hunan, Peoples R China.
通讯机构:
[Wang, Jingsong] U
Univ South China, Sch Civil Engn, Hengyang 421001, Hunan, Peoples R China.
语种:
英文
关键词:
Na+;H2O;Coal gangue-based geopolymer;Molecular structure;Mechanical properties;Molecular dynamics simulation
期刊:
Construction and Building Materials
ISSN:
0950-0618
年:
2021
卷:
268
页码:
121081
基金类别:
The geopolymer specimen with the highest compressive strength was selected for XRD characterization. At the same time, according to different Na+ and H2O content of geopolymer molecular model, simulated XRD patterns were analyzed respectively. Actual and simulated XRD pattern are plotted in Fig. 3. Fig. 3a illustrated that a wide X-ray diffraction peak appears at the range of 2 theta from 12 to 40°. Compared XRD pattern of geopolymer and calcined coal gangue, it was found that the position of
机构署名:
本校为第一且通讯机构
院系归属:
土木工程学院
摘要:
The aim of this work is to study the impacts of Na+ and H2O on structural and mechanical properties of coal gangue-based geopolymer by experiment and molecular dynamics. Geopolymers were prepared by coal gangue and mixed solution of NaOH and water glass. Then X-ray fluorescence (XRF) and X-ray diffraction (XRD) were utilized to characterize the main chemical composition and crystalline phase of geopolymer after 28d curing. Moreover, Na2Si2O5 glass was firstly proposed to establish the molecular structure of geopolymers with different Na/Al and H2O/Al. Structural optimization and molecular dyna...

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