Molecular simulations of the initial stage\'s induction and formation process of N-A-S-H Gel based on NaOH-activated Metakaolin - 成果

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Molecular simulations of the initial stage's induction and formation process of N-A-S-H Gel based on NaOH-activated Metakaolin

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作者信息关键词期刊信息基础信息归属信息摘要

成果类型：

期刊论文

作者：

Luo, Xi;Tian, Xiang*;Wu, Jie;Yang, Xuetong;Liu, Zhunzhun;...

通讯作者：

Tian, Xiang;Peng, H

作者机构：

[Peng, Hui; Tian, Xiang; Luo, Xi; Liu, Zhunzhun] Changsha Univ Sci & Technol, Sch Civil Engn, Changsha 410114, Peoples R China.

[Wu, Jie] Univ Autonoma San Luis Potosi, Doctorado Inst Ingn & Ciencia Mat, Ave Sierra Leona 530, San Luis Potosi 78210, Mexico.

[Yang, Xuetong] Univ Ghent, Dept Green Chem & Technol, Res Grp LIWET, Campus Kortrijk,Graaf Karel Goedelaan 5, B-8500 Kortrijk, Belgium.

[Jiao, Zhenzhen] Foshan Univ, Sch Transportat Civil Engn & Architecture, Foshan 528225, Peoples R China.

通讯机构：

[Peng, H ; Tian, X] C

Changsha Univ Sci & Technol, Sch Civil Engn, Changsha 410114, Peoples R China.

语种：

英文

关键词：

Geopolymer;Metakaolin;Molecular dynamics;Microstructure

期刊：

Journal of Non-Crystalline Solids

ISSN：

0022-3093

年：

2024

卷：

626

页码：

122804

DOI：

10.1016/j.jnoncrysol.2023.122804

基金类别：

CRediT authorship contribution statement Xi Luo: Writing – original draft, Data curation. Xiang Tian: Writing – review & editing, Validation, Supervision. Jie Wu: Software, Methodology. Xuetong Yang: Visualization, Conceptualization. Zhunzhun Liu: Validation. Zhenzhen Jiao: Project administration, acquisition. Hui Peng: Resources, Conceptualization.

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：

In this work, the geopolymerization process was simulated by molecular dynamics based on the NaOH-activated metakaolin system. The structural changes and reaction kinetics during geopolymerization were systematically studied. The results show that the layered structure of MK was gradually destroyed, and the SiO4 and AlO4 monomers were formed. These monomers then reacted with each other to form the network-structured geopolymer. The Alumunum was dissolved prior to silicon and preferentially participated in geopolymerization reaction. The Al3+ acted as a charge-balanced ion to attract the surrou...

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Molecular simulations of the initial stage's induction and formation process of N-A-S-H Gel based on NaOH-activated Metakaolin

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