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氧气在碱溶液中结构与扩散系数的分子动力学模拟
Lu Yeqing; Zheng Shili; Wang Shaona; Du Hao; Zhang Yi
2015
Source Publication物理化学学报
ISSN1000-6818
Volume31.0Issue:006Pages: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.
Keyword分子动力学模拟 氧气 NaOH KOH 扩散系数
Language英语
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/46041
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,等. 氧气在碱溶液中结构与扩散系数的分子动力学模拟[J]. 物理化学学报,2015,31.0(006):1045.
APA Lu Yeqing,Zheng Shili,Wang Shaona,Du Hao,&Zhang Yi.(2015).氧气在碱溶液中结构与扩散系数的分子动力学模拟.物理化学学报,31.0(006),1045.
MLA Lu Yeqing,et al."氧气在碱溶液中结构与扩散系数的分子动力学模拟".物理化学学报 31.0.006(2015):1045.
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