structureanddiffusivityofoxygeninconcentratedalkalimetalhydroxidesolutionsamoleculardynamicssimulationstudy

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	structureanddiffusivityofoxygeninconcentratedalkalimetalhydroxidesolutionsamoleculardynamicssimulationstudy
	Lu Yeqing; Zheng Shili; Wang Shaona; Du Hao; Zhang Yi
	2015
Source Publication	物理化学学报
ISSN	1000-6818
Volume	031 Issue:006 Pages:1045
Abstract	采用分子动力学方法对不同温度（25-120°C）及碱浓度（1：100-1：5,摩尔比）下Na OH和KOH溶液中的氧气进行了模拟.本文考察了Na OH及KOH溶液中溶剂-溶剂、氧气-溶剂及氧气-溶质的径向分布函数,并采用爱因斯坦方程从均方位移曲线中计算得到了氧气及溶质离子的扩散系数.结果显示随着碱浓度的升高,氧气扩散系数逐渐减少;在相同条件下,氧气在Na OH溶液中扩散系数小于在KOH溶液中的扩散系数;溶质离子扩散系数的变化规律与氧气一致.通过与现有实验结果对比,发现了分子动力学方法的可靠性及用于研究实验受限领域的优越性.
Language	英语
Document Type	期刊论文
Identifier	http://ir.ipe.ac.cn/handle/122111/32635
Collection	中国科学院过程工程研究所
Affiliation	中国科学院过程工程研究所
First Author Affilication	中国科学院过程工程研究所
Recommended Citation GB/T 7714	Lu Yeqing,Zheng Shili,Wang Shaona,et al. structureanddiffusivityofoxygeninconcentratedalkalimetalhydroxidesolutionsamoleculardynamicssimulationstudy[J]. 物理化学学报,2015,031(006):1045.
APA	Lu Yeqing,Zheng Shili,Wang Shaona,Du Hao,&Zhang Yi.(2015).structureanddiffusivityofoxygeninconcentratedalkalimetalhydroxidesolutionsamoleculardynamicssimulationstudy.物理化学学报,031(006),1045.
MLA	Lu Yeqing,et al."structureanddiffusivityofoxygeninconcentratedalkalimetalhydroxidesolutionsamoleculardynamicssimulationstudy".物理化学学报 031.006(2015):1045.

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