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首页> 外文期刊>Environmental Science & Technology >Functionalized Fullerenes in Water: A Closer Look
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Functionalized Fullerenes in Water: A Closer Look

机译：水中功能化的富勒烯：近距离观察

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摘要

The excellent photophysical properties of C_(60) fullerenes have spurred much research on their application to aqueous systems for biological and environmental applications. Spontaneous aggregation of C_(60) in water and the consequent diminution of photoactivity present a significant challenge to aqueous applications. The mechanisms driving the reduction of photoactivity in fullerene aggregates and the effects of functionalization on these processes, however, are not well understood. Here, we take a closer look at the molecular phenomena of functionalized fullerene interactions in water utilizing simulation and experimental tools. Molecular dynamic simulations were performed to investigate time-evolved molecular interactions in systems containing fullerenes with water, oxygen, and/or neighboring fullerene molecules, complimented by physical and chemical characterizations of the fullerenes pre- and postaggregation. Aggregates with widely different photoactivities exhibit similar fullerene-water interactions as well as surface and aggregation characteristics. Photoactive fullerene aggregates had weaker fullerene-fullerene and fullerene-O_2 interactions, suggesting the importance of molecular interactions in the sensitization route.
机译：C_（60）富勒烯的优异的光物理性质已促使人们对其在生物和环境应用的水性体系中的应用进行大量研究。 C_（60）在水中的自发聚集以及随之而来的光活性降低对水性应用提出了重大挑战。然而，对于富勒烯聚集体中光活性降低的机理以及官能化对这些过程的影响尚不十分了解。在这里，我们使用模拟和实验工具仔细研究水中官能化富勒烯相互作用的分子现象。进行分子动力学模拟以研究含富勒烯与水，氧和/或邻近富勒烯分子的系统中随时间演变的分子相互作用，辅以富勒烯聚集前和聚集后的物理和化学特征。具有广泛不同的光活性的聚集体表现出相似的富勒烯-水相互作用以及表面和聚集特征。光敏富勒烯聚集体的富勒烯-富勒烯和富勒烯-O_2相互作用较弱，表明分子相互作用在敏化途径中的重要性。

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  • 来源
    《Environmental Science & Technology》 |2015年第4期|2147-2155|共9页
  • 作者

    Samuel D. Snow; Ki Chul Kim; Kyle J. Moor; Seung Soon Jang; Jae-Hong Kim;

  • 作者单位

    School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States;

    School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States;

    Department of Chemical and Environmental Engineering, Yale University, New Haven, Connecticut 06510, United States;

    School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States;

    School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States,Department of Chemical and Environmental Engineering, Yale University, New Haven, Connecticut 06510, United States;

  • 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);
  • 原文格式 PDF
  • 正文语种 eng
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