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- W2557805212 endingPage "620" @default.
- W2557805212 startingPage "608" @default.
- W2557805212 abstract "The charged surfaces of micaceous minerals, especially illite, regulate the mobility of the major radioisotopes of Cs (134Cs, 135Cs, 137Cs) in the geosphere. Despite the long history of Cs adsorption studies, the nature of the illite surface sites remains incompletely understood. To address this problem, we present atomistic simulations of Cs competition with Na for three candidate illite adsorption sites – edge, basal plane, and interlayer. Our simulation results are broadly consistent with affinities and selectivities that have been inferred from surface complexation models. Cation exchange on the basal planes is thermodynamically ideal, but exchange on edge surfaces and within interlayers shows complex, thermodynamically non-ideal behavior. The basal planes are weakly Cs-selective, while edges and interlayers have much higher affinity for Cs. The dynamics of NaCs exchange are rapid for both cations on the basal planes, but considerably slower for Cs localized on edge surfaces. In addition to new insights into Cs adsorption and exchange with Na on illite, we report the development of a methodology capable of simulating fully-flexible clay mineral nanoparticles with stable edge surfaces using a well-tested interatomic potential model." @default.
- W2557805212 created "2016-12-08" @default.
- W2557805212 creator A5002566410 @default.
- W2557805212 creator A5010173270 @default.
- W2557805212 creator A5017489374 @default.
- W2557805212 creator A5030464299 @default.
- W2557805212 creator A5043094968 @default.
- W2557805212 creator A5069579589 @default.
- W2557805212 date "2017-03-01" @default.
- W2557805212 modified "2023-10-15" @default.
- W2557805212 title "Molecular dynamics simulations of cesium adsorption on illite nanoparticles" @default.
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