Diffusion and advection with sorption of anions, cations and non-polar molecules in organo-clays at varying thermo-chemical conditions - validation by analytical methods and molecular simulation

在不同的热化学条件下，有机粘土中阴离子、阳离子和非极性分子的扩散和平流吸附 - 通过分析方法和分子模拟进行验证

• 批准号: 210539988
• 负责人: Dr. Birgit Schampera
• 金额: --
• 依托单位: Institut für Bodenforschung (IBF)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/210539988?language=en
• 关键词: Diffusion; advection; sorption; anions; cations

The sorption of anions in geotechnical multibarrier systems of planned high level waste repositories (HLWR) and of non-ionic and organic pollutants in conventional waste disposals are in the center of recent research. In aquatic systems, persistent radionuclides such as 79Se, 99Tc, 129I exist in a form of anions. There is strongly increasing need to find materials with high sorption capacities for such pollutants. Specific requirements on barrier materials are long-term stability of adsorbent under various conditions such as T > 100°C, varying hydrostatic pressure, and the presence of competing ions. Organo-clays are capable to sorb high amounts of cations, anions and non-polar molecules simultaneously having selectivity for certain ions. This project is proposed to improve the understanding of sorption and desorption processes in organo-clays. Additionally, the modification of material properties under varying chemical and thermal conditions will be determined by performing diffusion and advection experiments. Changes by sorption and diffusion will be analyzed by determining surface charge and contact angles. Molecular simulations on models of organo-clays will be conducted in an accord with experiments with aim to understand and analyze experimental results. The computational part of the project will profit from the collaboration of German partner with the group in Vienna, which has a long standing experience in a modeling of clay minerals.

阴离子在规划的高放废物处置库（HLWR）的岩土多屏障系统中的吸附以及非离子和有机污染物在常规废物处置库中的吸附是最近的研究中心。在水生系统中，持久性放射性核素如79Se、99Tc、129I以阴离子形式存在。对于寻找对这些污染物具有高吸附能力的材料的需求强烈增加。对阻隔材料的具体要求是吸附剂在各种条件下的长期稳定性，例如T > 100°C、变化的流体静压力和竞争离子的存在。有机粘土能够吸附大量的阳离子、阴离子和非极性分子，同时对某些离子具有选择性。该项目旨在提高对有机粘土中吸附和解吸过程的理解。此外，在不同的化学和热条件下的材料性能的修改将通过执行扩散和平流实验来确定。吸附和扩散的变化将通过测定表面电荷和接触角进行分析。有机粘土模型的分子模拟将在与实验雅阁的情况下进行，目的是理解和分析实验结果。该项目的计算部分将受益于德国合作伙伴与维也纳集团的合作，该集团在粘土矿物建模方面拥有长期的经验。

项目成果

Structural properties of montmorillonite intercalated with tetraalkylammonium cations—Computational and experimental study

• DOI: 10.1016/j.vibspec.2014.07.010
• 发表时间: 2014-09
• 期刊: Vibrational Spectroscopy
• 影响因子: 2.5
• 作者: E. Scholtzová;J. Madejová;D. Tunega

Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations

• DOI: 10.1180/claymin.2015.050.3.08
• 发表时间: 2015-08
• 期刊: Clay Minerals
• 影响因子: 1.5
• 作者: B. Schampera;R. Šolc;S. Woche;R. Mikutta;S. Dultz;G. Guggenberger;D. Tunega

Experimental and molecular dynamics study on anion diffusion in organically modified bentonite

• DOI: 10.1016/j.clay.2015.11.026
• 发表时间: 2016-02-01
• 期刊: APPLIED CLAY SCIENCE
• 影响因子: 5.6
• 作者: Schampera, B.;Solc, R.;Dultz, S.
• 通讯作者: Dultz, S.