Molecular-level understanding of metal ion retention in clay-rich materials
Clay minerals retain or adsorb metal ions in the Earth's critical zone. Rocks, sediments and
soils rich in clay minerals can concentrate rare earth elements (REEs) in ion adsorption-type …
soils rich in clay minerals can concentrate rare earth elements (REEs) in ion adsorption-type …
Review of application of molecular dynamic simulations in geological high-level radioactive waste disposal
This review summarizes current progress in molecular dynamic (MD) simulation in the
context of geological high-level radioactive waste disposal (HLRW). Geological HLRW …
context of geological high-level radioactive waste disposal (HLRW). Geological HLRW …
Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: comparison of temperature, interlayer cation, and charge location effects
SL Teich-McGoldrick, JA Greathouse… - The Journal of …, 2015 - ACS Publications
The swelling properties of smectite clay minerals are relevant to many engineering
applications including environmental remediation, repository design for nuclear waste …
applications including environmental remediation, repository design for nuclear waste …
Selective adsorption of cesium from an aqueous solution by a montmorillonite-prussian blue hybrid
HA Alamudy, K Cho - Chemical Engineering Journal, 2018 - Elsevier
Cesium generated from nuclear power plants is the primary source of problems for human
health and environment due to its gamma radiation and high fission yield. Among the …
health and environment due to its gamma radiation and high fission yield. Among the …
Multicomponent diffusion of a suite of tracers (HTO, Cl, Br, I, Na, Sr, Cs) in a single sample of Opalinus Clay
Diffusion experiments with HTO, 36Cl−, Br−, I−, 22Na+, 85Sr2+ and 134Cs+ at trace
concentrations in a single sample of Opalinus Clay are modeled with PHREEQC's …
concentrations in a single sample of Opalinus Clay are modeled with PHREEQC's …
Structural arrangements of isomorphic substitutions in smectites: Molecular simulation of the swelling properties, interlayer structure, and dynamics of hydrated Cs …
Three new structural models of montmorillonite with differently distributed Al/Si and Mg/Al
substitutions in the tetrahedral and octahedral clay layers are systematically developed and …
substitutions in the tetrahedral and octahedral clay layers are systematically developed and …
Radiocesium interaction with clay minerals: Theory and simulation advances Post–Fukushima
Insights at the microscopic level of the process of radiocesium adsorption and interaction
with clay mineral particles have improved substantially over the past several years, triggered …
with clay mineral particles have improved substantially over the past several years, triggered …
Hydration and Mobility of Interlayer Ions of (Nax, Cay)-Montmorillonite: A Molecular Dynamics Study
L Zhang, X Lu, X Liu, J Zhou… - The Journal of Physical …, 2014 - ACS Publications
In most of natural montmorillonites, Na+ and Ca2+ ions commonly coexist in the interlayer
space as compensation ions. Molecular dynamics simulations have been performed to …
space as compensation ions. Molecular dynamics simulations have been performed to …
Revealing transition states during the hydration of clay minerals
A molecular-scale understanding of the transition between hydration states in clay minerals
remains a challenging problem because of the very fast stepwise swelling process observed …
remains a challenging problem because of the very fast stepwise swelling process observed …
Nanoscale elastic properties of montmorillonite upon water adsorption
Smectites are an important group of clay minerals that experience swelling upon water
adsorption. This paper uses molecular dynamics with the CLAYFF force field to simulate …
adsorption. This paper uses molecular dynamics with the CLAYFF force field to simulate …