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
The mechanism of decomposition of calcium inosilicate(CaSiO_3) synthesized through chemical deposition method using analytical reagent NaSiO_3·9H_2O and CaCl_2 during the alkali fusion process using NaOH was inve...The mechanism of decomposition of calcium inosilicate(CaSiO_3) synthesized through chemical deposition method using analytical reagent NaSiO_3·9H_2O and CaCl_2 during the alkali fusion process using NaOH was investigated by Raman spectroscopy in situ,X-ray diffraction and Fourier transform infrared spectrometer(FTIR).The results show that the tetrahedral silica chains within CaSiO_3 are gradually disrupted and transformed into nesosilicate with the isolated SiO_4 tetrahedra at the beginning of the alkali fusion process.The three intermediates including Ca_2SiO_4,Na_2CaSiO_4 and Na_2SiO_3 appear simultaneously in the decomposition of CaSiO_3,while the final products are Ca(OH)_2 and Na_4SiO_4.It can be concluded that there exist two reaction pathways in the alkali fusion process of CaSiO_3:one is ion exchange,the other is in the main form of the framework structure change of silicate.The reaction pathway is led by silicate structure transformation in the alkali fusion process.展开更多
基金supported by the National Natural Science Foundation of the People’s Republic of China“Data-driven high-throughput screening of cathode materials for Zn-ion batteries”(22065032)Undergraduate Education and Teaching Research and Reform Project of Universities in Xinjiang Uygur Autonomous Region“Innovative research on ideological and political education in courses and virtual simulation technology in structural chemistry”(XJGXPTJG-202205).
文摘以(NH_(4))_(6)MnMo_(9)O_(32)·9H_(2)O为前体原料,采用水溶液法制备了3种新的Waugh型锰钼杂多酸季铵盐:(NH_(4))_(2)[(C_(4)H_(9))_(4)N]_(4)MnMo_(9)O_(32)(1)、(NH_(4))_(2)[(C_(6)H_(5)CH_(2)(CH_(3))_(3)N]_(4)MnMo_(9)O_(32)(_(2))和(NH_(4))_(2)[C_(6)H_(5)CH_(2)(CH_(2)CH_(2)CH_(2)CH_(3))_(3)N]_(4)MnMo_(9)O_(32)·H_(2)O(_(3)),并利用傅里叶红外光谱、热重分析、元素分析和X线粉末衍射分析对化合物进行了表征.紫外光照下研究了3种化合物对亚甲基蓝模拟染料废水的光催化降解性能和动力学行为,结果表明:3种化合物对亚甲基蓝模拟染料废水均具有高效的光催化活性,降解率为98.28%~99.64%,且化合物3对亚甲基蓝的光催化行为符合一级动力学特征,动力学方程为ln(c_(0)/c_(t))=0.0682t,降解速率常数为0.0682min^(-1),半衰期为10.2 min.
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
文摘The mechanism of decomposition of calcium inosilicate(CaSiO_3) synthesized through chemical deposition method using analytical reagent NaSiO_3·9H_2O and CaCl_2 during the alkali fusion process using NaOH was investigated by Raman spectroscopy in situ,X-ray diffraction and Fourier transform infrared spectrometer(FTIR).The results show that the tetrahedral silica chains within CaSiO_3 are gradually disrupted and transformed into nesosilicate with the isolated SiO_4 tetrahedra at the beginning of the alkali fusion process.The three intermediates including Ca_2SiO_4,Na_2CaSiO_4 and Na_2SiO_3 appear simultaneously in the decomposition of CaSiO_3,while the final products are Ca(OH)_2 and Na_4SiO_4.It can be concluded that there exist two reaction pathways in the alkali fusion process of CaSiO_3:one is ion exchange,the other is in the main form of the framework structure change of silicate.The reaction pathway is led by silicate structure transformation in the alkali fusion process.
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)~~
