Molecular dynamics and density functional theory simulations of cesium and strontium adsorption on illite/ smectite

被引：3
|
作者：
Zhang, Kun [1 ,2 ]
Li, Hailong [3 ,4 ]
Li, Zhanguo [1 ]
Qi, Sheng [1 ]
Cui, Shengyang [5 ]
Chen, Wenzhuo [1 ]
Wang, Shanqiang [1 ]
机构：
[1] State Key Lab NBC Protect Civilian, Beijing, Peoples R China
[2] Natl Def Engn Inst, Beijing, Peoples R China
[3] Shihezi Univ, Coll Sci, Key Lab Ecophys, Shihezi, Xinjiang, Peoples R China
[4] Shihezi Univ, Dept Phys, Shihezi, Xinjiang, Peoples R China
[5] Eighth Detachment Second Mobile Corps Armed Polic, Honghe, Peoples R China
来源：
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY | 2022年 / 331卷 / 07期
关键词：
Radioactive cesium; Radioactive strontium; Illite; Smectite; Adsorption; Molecular dynamics; Density function theory; RADIOSTRONTIUM; SORPTION; 1ST-PRINCIPLES; RADIOCESIUM; RETENTION; MINERALS; MODEL; IONS; SOIL; CS;
D O I：
10.1007/s10967-022-08348-4
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
Based on molecular dynamics (MD) and density function theory (DFT) simulation, the adsorption mechanisms of Cs+ and Sr2+ on the illite/smectite(I/S) were investigated. The results show that the adsorption of Cs+ is mainly located in the planar sites(PS) and edge sites(ES) of I/S, whereas Sr2+ adsorption occurs primarily in the planar sites(PS) and interlayer sites(IS) of I/S. The adsorption of Cs+ on illite/smectite is mainly the result of the hybridization of p-p and p-d orbitals between Cs+ ions and Si/Al-O tetrahedra. In the coexistence of Cs+ and Sr2+, Sr2+ occupies the central adsorption site on the surface.
引用
收藏
页码：2983 / 2992
页数：10
相关论文
共 50 条
  • [1] Molecular dynamics and density functional theory simulations of cesium and strontium adsorption on illite/ smectite
    Kun Zhang
    Hailong Li
    Zhanguo Li
    Sheng Qi
    Shengyang Cui
    Wenzhuo Chen
    Shanqiang Wang
    Journal of Radioanalytical and Nuclear Chemistry, 2022, 331 : 2983 - 2992
  • [2] Molecular dynamics simulations of cesium adsorption on illite nanoparticles
    Lammers, Laura N.
    Bourg, Ian C.
    Okumura, Masahiko
    Kolluri, Kedarnath
    Sposito, Garrison
    Machida, Masahiko
    JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2017, 490 : 608 - 620
  • [3] REDISTRIBUTION OF STRONTIUM AND CESIUM DURING ALTERATION OF SMECTITE TO ILLITE
    OHNUKI, T
    MURAKAMI, T
    SATO, T
    ISOBE, H
    RADIOCHIMICA ACTA, 1994, 66-7 : 323 - 326
  • [4] Atomistic Computer Simulations of Uranyl Adsorption on Hydrated Illite and Smectite Surfaces
    Krot, Anna D.
    Vlasova, Irina E.
    Tararushkin, Evgeny V.
    Kalinichev, Andrey G.
    MINERALS, 2024, 14 (01)
  • [5] Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces
    Qin, Wu
    Li, Xin
    Bian, Wen-Wen
    Fan, Xiu-Juan
    Qi, Jing-Yao
    BIOMATERIALS, 2010, 31 (05) : 1007 - 1016
  • [6] Adsorption of strontium and caesium onto an Na-illite and Na-illite/Na-smectite mixtures: Implementation and application of a multi-site ion-exchange model
    Siroux, Brice
    Wissocq, Aubery
    Beaucaire, Catherine
    Latrille, Christelle
    Petcut, Cristina
    Calvaire, Jordan
    Tabarant, Michel
    Benedetti, Marc F.
    Reiller, Pascal E.
    APPLIED GEOCHEMISTRY, 2018, 99 : 65 - 74
  • [7] Affinity of radioactive cesium and strontium for illite and smectite clay in the presence of groundwater ions
    Jeong, CH
    Kim, CS
    Kim, SJ
    Park, SW
    JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-ENVIRONMENTAL SCIENCE AND ENGINEERING & TOXIC AND HAZARDOUS SUBSTANCE CONTROL, 1996, 31 (09): : 2173 - 2192
  • [8] CHANGES IN SORPTION FORMS OF RADIOACTIVE CESIUM AND STRONTIUM DURING SMECTITE TO ILLITE ALTERATION DIFFERENCE IN SORPTION FORMS BETWEEN DYNAMIC AND STATIC CONDITIONS
    OHNUKI, T
    MURAKAMI, T
    SATO, T
    ISOBE, H
    JOURNAL OF THE ATOMIC ENERGY SOCIETY OF JAPAN, 1992, 34 (12): : 1139 - 1142
  • [9] Adsorption equilibrium and kinetic studies of strontium on Mg-bentonite, Fe-bentonite and illite/smectite
    Galambos, M.
    Krajnak, A.
    Rosskopfova, O.
    Viglasova, E.
    Adamcova, R.
    Rajec, P.
    JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 2013, 298 (02) : 1031 - 1040
  • [10] Density functional theory and molecular dynamics simulations for resistive switching research
    Villena, Marco A.
    Kaya, Onurcan
    Schwingenschlogl, Udo
    Roche, Stephan
    Lanza, Mario
    MATERIALS SCIENCE & ENGINEERING R-REPORTS, 2024, 160
12345