Structure analysis of aqueous Mg(NO3)(2) solutions

doi:10.1016/j.saa.2021.120478

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	Structure analysis of aqueous Mg(NO3)(2) solutions
	Wang, Yunxia; Song, Lulu; Wang, Guangguo; Liu, Hongyan; Jing, Zhuanfang; Zhou, Yongquan; Zhu, Fayan; Zhang, Yunhong
	2021-10
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	267
摘要	An increasing amount of research has investigated whether direct contact ion pairs (CIP) exist in magnesium nitrate solutions. In this work, the relationship between the concentration and microstructure, as well as the details of the ion pair structure in magnesium nitrate solutions were studied by Raman spectroscopy, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations. Component analysis showed that solvent-shared ion pairs (SIPs) and free hydrated ions were the dominant species in dilute solution. SIPs gradually transformed into contact ion pairs as the concentration increased. Complex structures and CIPs were the main species when WSR < 10, and as the concentration further increased, the CIP content gradually decreased, while the number of complex structures gradually increased. MD simulations and DFT calculations provide a new understanding of the structural units of ion pairs in magnesium nitrate solutions. The SIPs and CIPs were mainly composed of cationic triple ion clusters with two magnesium ions and one nitrate ion. The nitrate ion mainly existed as monodentate ligand to form a CIP with the magnesium ion. As the solution concentration increased, triple ion clusters gradually transformed into more complex chain structures. The structural complexity of magnesium nitrate solutions deserves further attention. (c) 2021 Published by Elsevier B.V.
DOI	10.1016/j.saa.2021.120478
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/34576
专题	盐湖资源与化学实验室
推荐引用方式 GB/T 7714	Wang, Yunxia,Song, Lulu,Wang, Guangguo,et al. Structure analysis of aqueous Mg(NO3)(2) solutions[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2021,267.
APA	Wang, Yunxia.,Song, Lulu.,Wang, Guangguo.,Liu, Hongyan.,Jing, Zhuanfang.,...&Zhang, Yunhong.(2021).Structure analysis of aqueous Mg(NO3)(2) solutions.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,267.
MLA	Wang, Yunxia,et al."Structure analysis of aqueous Mg(NO3)(2) solutions".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 267(2021).

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