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Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations | |
Lan T(兰图); Wang H(王会); Chai ZF(柴之芳)![]() ![]() | |
2016 | |
发表期刊 | ENVIRONMENTAL SCIENCE & TECHNOLOGY
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卷号 | 50期号:20页码:11121 |
通讯作者 | 王东琪 |
文章类型 | Article |
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. |
DOI | 10.1021/acs.est.6b03583 |
关键词[WOS] | CARBON NANOTUBES ; FUNCTIONALIZED GRAPHENE ; DESORPTION HYSTERESIS ; ADSORPTION BEHAVIOR ; RADIOACTIVE-WASTES ; HIGHLY EFFICIENT ; AQUEOUS-SOLUTION ; ORGANIC-MATTER ; ACTINYL IONS ; METAL-IONS |
语种 | 英语 |
WOS记录号 | WOS:000385907200040 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.ihep.ac.cn/handle/311005/261068 |
专题 | 院士 多学科研究中心 |
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 | Lan T,Wang H,Chai ZF,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 | 兰图.,王会.,柴之芳.,王东琪.,Lan, T.,...&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 | 兰图,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. |
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文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
20160749.pdf(1726KB) | 期刊论文 | 作者接受稿 | 限制开放 | CC BY-NC-SA | 请求全文 |
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