基于文献报道的实验数据,采用相图计算(CALPHAD:CALculation of PHAse Diagrams)方法对V-M(M=Li,Na,K,Sc,Ag)5个二元系进行相图热力学研究。通过热力学优化计算获得了一套描述液相、(V)、(Li)、(Na)、(K)、(αSc)、(βSc)和(Ag)相的热...基于文献报道的实验数据,采用相图计算(CALPHAD:CALculation of PHAse Diagrams)方法对V-M(M=Li,Na,K,Sc,Ag)5个二元系进行相图热力学研究。通过热力学优化计算获得了一套描述液相、(V)、(Li)、(Na)、(K)、(αSc)、(βSc)和(Ag)相的热力学参数。V-Li、V-Na和V-K体系中的气相视为由组元V、Li、Li2、Na、Na2、K和K2混合的理想气体。与实验相图数据对比表明,获得的热力学参数能够准确地描述实验相平衡数据。展开更多
The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF...The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF3(M=K,Cs)systems with molar ratios<1 were studied by in-situ Raman spectroscopy and molecular simulation.The results show that,in addition to AlF6^(3-),AlF5^(2-),and AlF4^-,the systems also contained Al2F-7^-.The characteristic bands in the Raman spectra belonging to Al2F-7^-were located at about 225 cm^-1,315 cm^-1,479 cm^-1,and 720 cm^-1.There are two possible structures of Al2F-7^-,which belong to the D3d and D3hpoint groups.Both of these structures are linear,and their single-point energies were found to differ by only 0.31 kcal/mol.展开更多
The transition energies and electric dipole （El） transition rates of the K, L, and M lines in neutral Np have been theoretically determined from the MultiConfiguration Dirac-Fock （MCDF） method. In the calculations...The transition energies and electric dipole （El） transition rates of the K, L, and M lines in neutral Np have been theoretically determined from the MultiConfiguration Dirac-Fock （MCDF） method. In the calculations, the contributions from Breit interaction and quantum electrodynamics （QED） effects （vacuum polarization and self-energy）, as well as nu- clear finite mass and volume effects, are taken into account. The calculated transition energies and rates are found to be in good agreement with other experimental and theoretical results. The accuracy of the results is estimated and discussed. Furthermore, we calculated the transition energies of the same lines radiating from the decaying transitions of the K-, L-, and M-shell hole states of Np ions with the charge states Np1＋ to Np6＋ for the first time. We found that for a specific line, the corresponding transition energies relating to all the Np ions are almost the same; it means the outermost electrons have a very small influence on the inner-shell transition processes.展开更多
A novel zoledronic acid derivative,1-hydroxy-2-(2-butyl-1H-imidazole-1-yl)-ethylidene-l,l- diphosphonic acid(BIDP),was synthesized and labeled with ^(99)Tc^m.The detailed kinetic study on the labeling reaction between...A novel zoledronic acid derivative,1-hydroxy-2-(2-butyl-1H-imidazole-1-yl)-ethylidene-l,l- diphosphonic acid(BIDP),was synthesized and labeled with ^(99)Tc^m.The detailed kinetic study on the labeling reaction between BIDP and ^(99)Tc^m was carried out.The results indicated that the reaction rate constants k were 0.0258,0.0268, 0.0305,0.0323,0.0351 and 0.0384 min^(-1)at 0℃,5℃,10℃,15℃,20℃and 25℃,respectively.From the Arrhenius equation k=A·e^(-E_Δ/(RT)),the activation energy E_a of the labeling reaction was calculated to be 10.45 kJ/mol.And the correlation between k and temperature(T)was also deduced as In k=-1258.8×(l/T)+0.9531.In addition,it was found that in order to get a high radiolabeling yield(RLY)(>90%),the reaction temperature must be up to 12℃.展开更多
文摘基于文献报道的实验数据,采用相图计算(CALPHAD:CALculation of PHAse Diagrams)方法对V-M(M=Li,Na,K,Sc,Ag)5个二元系进行相图热力学研究。通过热力学优化计算获得了一套描述液相、(V)、(Li)、(Na)、(K)、(αSc)、(βSc)和(Ag)相的热力学参数。V-Li、V-Na和V-K体系中的气相视为由组元V、Li、Li2、Na、Na2、K和K2混合的理想气体。与实验相图数据对比表明,获得的热力学参数能够准确地描述实验相平衡数据。
基金the National Natural Science Foundation of China(grant no.51474060)the National Key R&D Program of China(grant no.2017 YFC0805100)+1 种基金the National Natural Science Foundation of Liaoning Province(China)(grant no.2019-MS-129)the Fundamental Research Funds for the Central Universities of China(grant no.N162502002).
文摘The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF3(M=K,Cs)systems with molar ratios<1 were studied by in-situ Raman spectroscopy and molecular simulation.The results show that,in addition to AlF6^(3-),AlF5^(2-),and AlF4^-,the systems also contained Al2F-7^-.The characteristic bands in the Raman spectra belonging to Al2F-7^-were located at about 225 cm^-1,315 cm^-1,479 cm^-1,and 720 cm^-1.There are two possible structures of Al2F-7^-,which belong to the D3d and D3hpoint groups.Both of these structures are linear,and their single-point energies were found to differ by only 0.31 kcal/mol.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.91126007,11274254,10964010,and 11064012)
文摘The transition energies and electric dipole （El） transition rates of the K, L, and M lines in neutral Np have been theoretically determined from the MultiConfiguration Dirac-Fock （MCDF） method. In the calculations, the contributions from Breit interaction and quantum electrodynamics （QED） effects （vacuum polarization and self-energy）, as well as nu- clear finite mass and volume effects, are taken into account. The calculated transition energies and rates are found to be in good agreement with other experimental and theoretical results. The accuracy of the results is estimated and discussed. Furthermore, we calculated the transition energies of the same lines radiating from the decaying transitions of the K-, L-, and M-shell hole states of Np ions with the charge states Np1＋ to Np6＋ for the first time. We found that for a specific line, the corresponding transition energies relating to all the Np ions are almost the same; it means the outermost electrons have a very small influence on the inner-shell transition processes.
基金Supported by National Natural Science Foundation of China(Nos.20801024 and 21001055)Natural Science Foundation of J iangsu Province(No.BK2009077)Science Foundation of Health Department of Jiangsu Province(No.H200963)
文摘A novel zoledronic acid derivative,1-hydroxy-2-(2-butyl-1H-imidazole-1-yl)-ethylidene-l,l- diphosphonic acid(BIDP),was synthesized and labeled with ^(99)Tc^m.The detailed kinetic study on the labeling reaction between BIDP and ^(99)Tc^m was carried out.The results indicated that the reaction rate constants k were 0.0258,0.0268, 0.0305,0.0323,0.0351 and 0.0384 min^(-1)at 0℃,5℃,10℃,15℃,20℃and 25℃,respectively.From the Arrhenius equation k=A·e^(-E_Δ/(RT)),the activation energy E_a of the labeling reaction was calculated to be 10.45 kJ/mol.And the correlation between k and temperature(T)was also deduced as In k=-1258.8×(l/T)+0.9531.In addition,it was found that in order to get a high radiolabeling yield(RLY)(>90%),the reaction temperature must be up to 12℃.
