Adsorption and diffusion mechanism of cesium and chloride ions in channel of geopolymer with different Si/Al ratios: molecular dynamics simulation

被引：0
作者：
Rui Wang
Jiayuan Ye
Jingsong Wang
Xiaoying Peng
机构：
[1] NingboTech University,School of Civil Engineering and Architecture
[2] China Building Materials Academy,State Key Laboratory of Green Building Materials
[3] University of South China,School of Civil Engineering
来源：
Journal of Radioanalytical and Nuclear Chemistry | 2023年 / 332卷
关键词：
Geopolymer; Radionuclide; Si/Al ratio; Adsorption and diffusion; Molecular dynamics simulation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Geopolymer is a kind of inorganic cementitious material, which is produced by geopolymerization of activator and aluminosilicate. It can be used for solidification of radionuclides. In this study, molecular dynamics simulation was applied to investigate that the adsorption and diffusion mechanism of radioactive nuclide cesium and chloride ions in the channel of geopolymer with different Si/Al ratios. The simulation results could be characterized by density distribution, radial distribution function (RDF), hydrogen bond, mean square displacement (MSD) and diffusion coefficient. Density distribution indicated that there is an obvious aggregation of Cs+ and Cl− on the channel surface. Moreover, the composition of geopolymer gel has a great influence on the dynamic characteristics of ions. With the decrease of Si/Al ratio, both MSD and diffusion coefficient of cesium and chloride ions gradually reduced. It showed that the adsorption of geopolymer channel for Cs+ and Cl− gradually enhanced, and diffusion ability of Cs+ and Cl− has steadily decreased.
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页码：3597 / 3607
页数：10
相关论文
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  • [1] Davidovits J(1991)Geopolymers - Inorganic polymeric new materials J Therm Anal 222 699-705
  • [2] Moghadam MJ(2019)Preparation and application of alkali-activated materials based on waste glass and coal gangue: a review Constr Build Mater 224 930-949
  • [3] Ajalloeian R(2016)Preparation and properties of alkali activated metakaolin-based geopolymer Materials (Basel) 572 364-373
  • [4] Hajiannia A(2019)Synthesis and characterization of geopolymers derived from coal gangue, fly ash and red mud Constr Build Mater 215 1233-1245
  • [5] Chen L(2017)Preparation of blended geopolymer from red mud and coal gangue with mechanical co-grinding preactivation Mater Struct Constr 16 91-91
  • [6] Wang Z(2016)Resistance of metakaolin-MSWI fly ash based geopolymer to acid and alkaline environments J Non Cryst Solids 268 121081-896
  • [7] Wang Y(2016)Effects of Si/Al ratio on the structure and properties of metakaolin based geopolymer Ceram Int 78 887-undefined
  • [8] Feng J(2016)Geopolymer from kaolin in China: an overview Appl Clay Sci undefined undefined-undefined
  • [9] Koshy N(2019)Preparation of geopolymer insulating bricks from waste raw materials Constr Build Mater undefined undefined-undefined
  • [10] Dondrob K(2019)Geopolymer, green alkali activated cementitious material : Synthesis, applications and challenges Constr Build Mater undefined undefined-undefined
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