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Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study
Lu Ye-Qing1,2; Zheng Shi-Li1; Wang Shao-Na1; Du Hao1; Zhang Yi1
2015-06-15
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume31Issue:6Pages:1045-1053
Abstract

Molecular dynamics simulations of oxygen molecules in NaOH and KOH solutions at different temperatures (25-120 degrees C) and concentrations (1:100-1:5, molar ratios) were performed in this study. The interactions of oxygen molecules with the surrounding solvent and solute were clarified by considering the solvent-solvent, oxygen-solvent, and oxygen-solute radial distribution functions. The self-diffusion coefficients of the oxygen molecules and the solute were both determined by analyzing the mean-squared displacement (MSD) curves, using Einstein's relationship. It was concluded that at all concentrations, the diffusion coefficient of oxygen in NaOH solution is smaller than that in the corresponding KOH solution. The diffusion coefficients for hydroxide, Na+, and K+ decrease with increasing solute concentration, following similar trends to those of oxygen. The oxygen diffusion coefficient obtained in this study is in good agreement with the reported experimental value, suggesting that MSD is an attractive approach to study the oxygen diffusion behavior in strong alkaline solutions at elevated temperatures, which are experimentally extremely challenging.

KeywordMolecular Dynamics Simulation Oxygen Naoh Koh Diffusion Coefficient
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB201504071
Indexed BySCI
Language英语
WOS KeywordDILUTE AQUEOUS-SOLUTIONS ; SLIGHTLY SOLUBLE GASES ; ELECTROLYTIC SOLUTIONS ; WATER-MOLECULES ; DEGREES C ; IONS ; COEFFICIENTS ; HYDRATION ; SOLUBILITY ; COMPLEXES
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000356842900005
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19312
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Lu Ye-Qing,Zheng Shi-Li,Wang Shao-Na,et al. Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study[J]. ACTA PHYSICO-CHIMICA SINICA,2015,31(6):1045-1053.
APA Lu Ye-Qing,Zheng Shi-Li,Wang Shao-Na,Du Hao,&Zhang Yi.(2015).Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study.ACTA PHYSICO-CHIMICA SINICA,31(6),1045-1053.
MLA Lu Ye-Qing,et al."Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study".ACTA PHYSICO-CHIMICA SINICA 31.6(2015):1045-1053.
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