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.
个性服务
查看访问统计
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。


©版权所有 ©2017 CSpace - Powered by CSpace