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 | |
刊名 | ACTA PHYSICO-CHIMICA SINICA |
2015-06-15 | |
卷号 | 31期号:6页码:1045-1053 |
关键词 | Molecular dynamics simulation Oxygen NaOH KOH Diffusion coefficient |
ISSN号 | 1000-6818 |
英文摘要 | 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. |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Physical |
研究领域[WOS] | Chemistry |
关键词[WOS] | DILUTE AQUEOUS-SOLUTIONS ; SLIGHTLY SOLUBLE GASES ; ELECTROLYTIC SOLUTIONS ; WATER-MOLECULES ; DEGREES C ; IONS ; COEFFICIENTS ; HYDRATION ; SOLUBILITY ; COMPLEXES |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000356842900005 |
内容类型 | 期刊论文 |
源URL | [http://ir.ipe.ac.cn/handle/122111/19312] |
专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
作者单位 | 1.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 |
推荐引用方式 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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