采用分子动力学模拟的方法,研究了LiCl-KCl-CeCl_3熔盐中CeCl_3的结构性质和热力学,获得了LiClKCl-CeCl_3熔盐中密度与组成、密度与温度的关系数据;径向分布函数g_(Ce-Cl)(r)的第一个峰位置为0.259nm,Ce^(3+)对应的第一个配位数约为6.9...采用分子动力学模拟的方法,研究了LiCl-KCl-CeCl_3熔盐中CeCl_3的结构性质和热力学,获得了LiClKCl-CeCl_3熔盐中密度与组成、密度与温度的关系数据;径向分布函数g_(Ce-Cl)(r)的第一个峰位置为0.259nm,Ce^(3+)对应的第一个配位数约为6.9;混合熔盐中计算数据与纯熔盐中数据的差异可以解释为混合熔盐中Ce^(3+)和Cl^-的相互作用比纯的CeCl_3更强;LiCl-KCl熔盐中Ce^(3+)的自扩散活化能为22.5 k J?mol^(-1),从活化能的本质来说,Ce^(3+)自扩散所需要克服的能垒要略低于U^(3+)(25.8 k J?mol^(-1))。当Ce^(3+)的摩尔分数从0.005增加到0.05时,其指前因子从31.9×10^(-5)cm^2?s^(-1)减少到21.8×10^(-5)cm^2?s^(-1);随着Ce^(3+)摩尔分数从0.005增长到0.05,单位体积内(忽略总体积的变化)Ce^(3+)的增加意味着其扩散阻力增加,而自扩散的能力降低,导致了指前因子的减小。展开更多
The solid polyferric sulfate(PFS) was made by oxidation of pyrite cinders with NaClO 3. It was first time discovered by X-rays diffractometry that when the solid PFS was prepared at temperature below 120 ℃ the main p...The solid polyferric sulfate(PFS) was made by oxidation of pyrite cinders with NaClO 3. It was first time discovered by X-rays diffractometry that when the solid PFS was prepared at temperature below 120 ℃ the main phase of the solid PFS is Fe 4.67(SO 4) 6(OH) 2·20H 2O which disappeared when heating was carried out above 130 ℃ for 2 h and complex physical chemical reactions occurred . In thermal spectra two TG mass loss peaks and DTA exothermic peaks at 170～290 ℃ and 27～160 ℃, respectively, were recorded.展开更多
文摘采用分子动力学模拟的方法,研究了LiCl-KCl-CeCl_3熔盐中CeCl_3的结构性质和热力学,获得了LiClKCl-CeCl_3熔盐中密度与组成、密度与温度的关系数据;径向分布函数g_(Ce-Cl)(r)的第一个峰位置为0.259nm,Ce^(3+)对应的第一个配位数约为6.9;混合熔盐中计算数据与纯熔盐中数据的差异可以解释为混合熔盐中Ce^(3+)和Cl^-的相互作用比纯的CeCl_3更强;LiCl-KCl熔盐中Ce^(3+)的自扩散活化能为22.5 k J?mol^(-1),从活化能的本质来说,Ce^(3+)自扩散所需要克服的能垒要略低于U^(3+)(25.8 k J?mol^(-1))。当Ce^(3+)的摩尔分数从0.005增加到0.05时,其指前因子从31.9×10^(-5)cm^2?s^(-1)减少到21.8×10^(-5)cm^2?s^(-1);随着Ce^(3+)摩尔分数从0.005增长到0.05,单位体积内(忽略总体积的变化)Ce^(3+)的增加意味着其扩散阻力增加,而自扩散的能力降低,导致了指前因子的减小。
文摘The solid polyferric sulfate(PFS) was made by oxidation of pyrite cinders with NaClO 3. It was first time discovered by X-rays diffractometry that when the solid PFS was prepared at temperature below 120 ℃ the main phase of the solid PFS is Fe 4.67(SO 4) 6(OH) 2·20H 2O which disappeared when heating was carried out above 130 ℃ for 2 h and complex physical chemical reactions occurred . In thermal spectra two TG mass loss peaks and DTA exothermic peaks at 170～290 ℃ and 27～160 ℃, respectively, were recorded.
基金Project(20112120120003)supported by the Science and Technology Projects of Ministry of Education of ChinaProject(L2014120)supported by the Educational Commission of Liaoning Province,China
基金supported by the National Natural Science Foundation of China(21373251)Main Direction Program of Knowledge Innovation of Chinese Academy of Sciences,China(KZCX2-EW-307)~~
