Transport mechanism of uranyl nitrate in nanopore of geopolymer with different Si/Al ratios: Molecular dynamics simulation

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成果类型：

期刊论文

作者：

Wang, Rui;Zhou, Xuguang;Zhang, Wensheng;Ye, Jiayuan;Wang, Jingsong

通讯作者：

Wang, R

作者机构：

[Wang, Rui] NingboTech Univ, Sch Civil Engn & Architecture, Ningbo 315100, Peoples R China.

[Wang, Rui] Key Lab Adv Nucl Energy Design & Safety, Hengyang 421001, Peoples R China.

[Zhou, Xuguang; Wang, Rui] Zhejiang Prov Erjian Construct Grp LTD, Ningbo 315100, Peoples R China.

[Ye, Jiayuan; Zhang, Wensheng; Wang, Rui] China Bldg Mat Acad, State Key Lab Green Bldg Mat, Beijing 100024, Peoples R China.

[Wang, Jingsong] Univ South China, Sch Civil Engn, Hengyang 421001, Peoples R China.

通讯机构：

[Wang, R ] N

NingboTech Univ, Sch Civil Engn & Architecture, Ningbo 315100, Peoples R China.

语种：

英文

关键词：

Adsorption;Diffusion;Distribution functions;Geopolymers;Heavy metals;Hydrogen bonds;Inorganic polymers;Molecules;Nanopores;Nitrates;Silicon;Silicon compounds;Uranium dioxide;Adsorption capacities;Cementitious materials;Density distributions;Different Si/Al ratio;Dynamics simulation;Geopolymer;Molecular dynamic simulation;Si/Al ratio;Transport mechanism;Uranyl nitrate;Molecular dynamics

期刊：

Journal of Solid State Chemistry

ISSN：

0022-4596

年：

2024

卷：

331

页码：

124542

DOI：

10.1016/j.jssc.2023.124542

基金类别：

This study was supported by National Natural Science Foundation of China ( 42207075 , 42177074 ), Natural Science Foundation of Ningbo ( 2023J290 ), Key Laboratory of Advanced Nuclear Energy Design and Safety, Ministry of Education (KLANEDS202321), R & D program of CNBM (2021YCJS01).

机构署名：

本校为其他机构

院系归属：

土木工程学院

摘要：

Geopolymer is an amorphous cementitious material produced by geopolymerization using minerals or industrial waste as the main raw material under the action of activators. It can be used for safe treatment of heavy metal and radioactive pollution. This study applied molecular dynamics simulation to investigate the transport behaviour of uranyl nitrate in nanochannel of geopolymer, and focused on the influence of changes in the Si/Al ratio of geopolymer on the adsorption and diffusion of ions and water molecules. The simulation results described ...

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Transport mechanism of uranyl nitrate in nanopore of geopolymer with different Si/Al ratios: Molecular dynamics simulation

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