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首页> 外文期刊>Environmental Science & Technology >Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics
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Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics

机译：锂蒙脱石粘土中的水动力学：中子自旋回波耦合对温度的影响和分子动力学

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摘要

Within the wider context of water behavior in soils, and with a particular emphasis on clays surrounding underground radioactive waste packages, we present here the translational dynamics of water in clays in low hydrated states as studied by coupling molecular dynamics (MD) simulations and quasielastic neutron scattering experiments by neutron spin echo (NSE). A natural montmorillonite clay of interest is modeled by a synthetic clay which allows us to understand the determining parameters from MD simulations by comparison with the experimental values. We focus on temperatures between 300 and 350 K, i.e., the range relevant to the highlighted application. The activation energy £a experimentally determined is 6.6 kj/mol higher than that for bulk water. Simulations are in good agreement with experiments for the relevant set of conditions, and they give more insight into the origin of the observed dynamics.
机译：在更广泛的土壤水行为背景下，特别是重点研究地下放射性废物包周围的粘土，我们在此介绍了通过结合分子动力学（MD）模拟和准弹性中子研究的低水合态粘土中水的转化动力学。中子自旋回波（NSE）的散射实验。感兴趣的天然蒙脱土粘土是通过合成粘土建模的，这使我们能够通过与实验值进行比较来了解MD模拟的确定参数。我们专注于300 K至350 K之间的温度，即与突出显示的应用相关的温度范围。实验确定的活化能比散装水高6.6 kj / mol。模拟与相关条件条件下的实验非常吻合，它们可以使您更深入地了解所观察到的动力学的起源。

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  • 来源
    《Environmental Science & Technology》 |2011年第7期|p.2850-2855|共6页
  • 作者

    Virginie Marry; Emmanuelle Dubois; Natalie Malikova; Serge Durand-Vidal; Stephane Longeville; Josef Breu;

  • 作者单位

    UPMC Univ Paris 06, UMR 7195, PECSA, F-7S00S Paris, France,CNRS, UMR 7195, PECSA, F-75005 Paris, France;

    UPMC Univ Paris 06, UMR 7195, PECSA, F-7S00S Paris, France,CNRS, UMR 7195, PECSA, F-75005 Paris, France;

    LLB (CEA-CNRS), CEA Saclay, 91191 Gif-sur-Yvette, France;

    UPMC Univ Paris 06, UMR 7195, PECSA, F-7S00S Paris, France,CNRS, UMR 7195, PECSA, F-75005 Paris, France;

    LLB (CEA-CNRS), CEA Saclay, 91191 Gif-sur-Yvette, France;

    Lehrstuhl fur Anorganische Chemie, Universitat Bayreuth, Universitatsstr. 30, 95440 Bayreuth, Germany;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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  • 正文语种 eng
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