地聚合物凝胶结构建模及分子动力学模拟

doi:10.11896/cldb.19030097

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Abstract Geopolymer gel is a new type of inorganic cementitious material that mainly composed by three-dimensional aluminosilicate spatial network structure with a variety of amorphous to semi-crystalline phases. In this work, the pure geopolymer gel with different Ca content were prepared by sol-gel method, and their structures were characterized by X-ray diffraction. Different structures of N-A-S-H and C-A-S-H geopolymer gel, based on Monte Carlo method, were build and optimized under the Universal force field of Materials Studio (MS) , and its radial distribution function and structure parameters were worked out. The elastic modulus and X-ray diffraction pattern of different type of geopolymer gel were si-mulated. The results show that geopolymer gel can be divided into 4 systems by the content of calcium, named no calcium system, low calcium system, middle calcium system and high calcium system. The main structure of the 4 systems were different: N-A-S-H gel to no calcium system, N-A-S-H and C-A-S-H gel to low calcium and middle calcium system, C-A-S-H gel and Ca(OH)₂ to high calcium system. The CaO of the low calcium system was less than 16.7%, and that in the high calcium system was more than 30%. Under the Universal force field, the elastic modulus of geopolymer increased by the content of Ca, and that of pure N-A-S-H gel and C-A-S-H gel were 22.04 GPa and 62.37 GPa, respectively. Through the radial distribution function distribution, the molecular structure of geoplymer gel was typically amorphous, and its average chemical bond length matched well with experiment values. The peaks of the radial distribution function of Si-O, Al-O and O-O bonds were divided in some way, and the chemical type of Si-O, Al-O and O-O bonds became more complicated with the increase of Ca.

Key words： geopolymer gel molecular structure modeling calcium content molecular dynamics simulation

Published: 15 January 2020

About author:: Qing Wangis the corresponding author. She is a professor who has long been engaged in research on new types of cementitious materials,cement concrete che-mistry,resource utilization of industrial solid waste,high-performance concrete;Zhaoyang Ding,majored in civil engineering material in Shenyang Jianzhu University in 2017,Ph.D degree candidate, focusing on the research of alkali activated binder and recycled concrete.

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	WANG Qing
	KANG Shengrong
	WU Limei
	ZHANG Qiang
	DING Zhaoyang

Cite this article:

WANG Qing,KANG Shengrong,WU Limei, et al. Structural Modeling and Molecular Dynamics Simulation of Geopolymers Gel[J]. Materials Reports, 2020, 34(4): 4056-4061.

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http://www.mater-rep.com/EN/10.11896/cldb.19030097 OR http://www.mater-rep.com/EN/Y2020/V34/I4/4056

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