Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations
文献类型：期刊论文
| 作者 | Liu, N; Lan T(兰图); Wang H(王会); Chai ZF(柴之芳) ; Wang DQ(王东琪); Lan, T; Wang, H; Liao, JL; Yang, YY; Chai, ZF
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| 刊名 | ENVIRONMENTAL SCIENCE & TECHNOLOGY
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| 出版日期 | 2016 |
| 卷号 | 50期号:20页码:11121 |
| DOI | 10.1021/acs.est.6b03583 |
| 通讯作者 | 王东琪 |
| 英文摘要 | This work targeted a molecular level of understanding on the dynamics of humic acid (HA) and its interaction with uranyl in the presence of hydrophobic surface mimicked by a carbon nanotube (CNT), which also represents a potential intruder in the environment accompanying with the development of nanotechnology. In aqueous phase, uranyl and HA were observed to build close contact spontaneously, driven by electrostatic interaction, leading to a more compact conformation of HA. The presence of CNT unfolds HA via pi-pi interactions with the aromatic rings of HA without significant perturbation on the interaction strength between HA and uranyl. These results show that the hydrophilic uranyl and the hydrophobic CNT influence the folding behavior of HA in distinct manners, which represents two fundamental mechanisms that the folding behavior of HA may be modulated in the environment, that is, uranyl enhances the folding of HA via electrostatic interactions, whereas CNT impedes its spontaneous folding via van der Waals (vdW) interactions. The work also provides molecular level of evidence on the transformation of a hydrophobic surface into a hydrophilic one via noncovalent functionalization by HA, which in turn affects the migration of HA and the cations it binds to. |
| 语种 | 英语 |
| WOS记录号 | WOS:000385907200040 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/261068]  |
| 专题 | 高能物理研究所_院士 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Liu, N,Lan T,Wang H,et al. Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations[J]. ENVIRONMENTAL SCIENCE & TECHNOLOGY,2016,50(20):11121. |
| APA | Liu, N.,兰图.,王会.,柴之芳.,王东琪.,...&Wang, DQ.(2016).Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations.ENVIRONMENTAL SCIENCE & TECHNOLOGY,50(20),11121. |
| MLA | Liu, N,et al."Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations".ENVIRONMENTAL SCIENCE & TECHNOLOGY 50.20(2016):11121. |
入库方式： OAI收割
来源：高能物理研究所
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