Dynamics of Humic Acid and Its Interaction with Uranyl in the Presence of Hydrophobic Surface Implicated by Molecular Dynamics Simulations

doi:10.1021/acs.est.6b03583

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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); Wang DQ(王东琪); Lan, T; Wang, H; Liao, JL; Yang, YY; Chai, ZF; Liu, N; Wang, DQ
	2016
发表期刊	ENVIRONMENTAL SCIENCE & TECHNOLOGY
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	被引频次：7[WOS] [WOS记录] [WOS相关记录]
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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