Molecular modeling of the swelling properties and interlayer structure of Cs, Na, K-Montmorillonite: Effects of charge distribution in the clay layers
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contact point: Organization
  fn: CCSD
keyword: chimtheochemical-sciencestheoretical-andor-physical-chemistry
keyword: sdemcgenvironmental-sciencesglobal-changes
keyword: sdustugcsciences-of-the-universe-physicsearth-sciencesgeochemistry
keyword: poster-communications
keyword: sdeieenvironmental-sciencesenvironmental-engineering
keyword: sdustumisciences-of-the-universe-physicsearth-sciencesmineralogy
keyword: infoeu-reposemanticsconferenceobject
keyword: chimmatechemical-sciencesmaterial-chemistry
description: Safe and sustainable management of nuclear waste poses major scientific challenges to make the environmental footprint of nuclear energy as small as possible for very long periods of time. As many other countries, France is considering the deep geological disposal (in the Callovo-Oxfordian (COx) argillite formations of the Paris basin) as a reliable way of storing high-level radioactive waste in order to provide adequate protection for humans and the environment. In addition to being proven geologically stable for million years, the natural and engineered clay barriers can benefit from many favorable properties, such as low permeability, high sorption capacity, etc. The mineralogical composition of the Callovo-Oxfordian argillite shows about 41% of clay minerals (23% of interstratified illite/smectite, 14% of illite-type minerals, 2% kaolinite and 2% chlorite) [1,2]. A non-negligible amount of organic matter is also present (~1%) [3], and it is known that the interaction of natural organic matter (NOM) with radionuclides and clays can affect the solubility and toxicity of trace elements in natural aqueous environments [4,5]. Reliable prediction of the behaviour of radionuclides and their transport and retention in clayey formations at nuclear waste repositories requires detailed molecular scale understanding of these complex multicomponent systems. Computational molecular modelling has already become an important tool in the study of thermodynamic, structural and transport properties of hydrated clays (e.g., [6-8]). As the first step in our study of the effects of organic molecules on the adsorption and transport of radionuclides in hydrated clay systems we have investigated the effects of the ordering in charge distributions on the swelling behavior of simulated clays. Montmorillonite was chosen as a model of smectite clay. Montmorillonite structure consists of aluminum-oxygen octahedral sheet sandwiched between two opposing silicon-oxygen tetrahedral sheets giving…
issued: 2026-05-29T06:12:05.772279
language: en
modified: 2026-05-29T06:12:05.772285

test_moissonnage_selune
type: Agent

Molecular modeling of the swelling properties and interlayer structure of Cs, Na, K-Montmorillonite: Effects of charge distribution in the clay layers
type: Distribution
access URL: https://in2p3.hal.science/in2p3-00769152
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issued: 2026-05-29T06:12:05.849766
modified: 2026-05-29T06:12:05.738403