Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they...Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they are multi-step channels, which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore, the two pathways should be main reaction channels in experiments.展开更多
The speciation and distribution of Gd(III) in human interstitial fluid was studied by computer simulation. Meantime artificial neural network was applied to the estimation of log ?values of complexes. The results sh...The speciation and distribution of Gd(III) in human interstitial fluid was studied by computer simulation. Meantime artificial neural network was applied to the estimation of log ?values of complexes. The results show that the precipitate species, GdPO4 and Gd2(CO3)3, are the predominant species. Among soluble species, the free Gd(III), [Gd(HSA)] , [Gd(Ox)] and then the ternary complexes of Gd(III) with citrate are main species and [Gd3(OH)4] becomes the predominant species at the Gd(III) total concentration of 2.2?0-2mol/L.展开更多
With introduction of a diisopropyloxy phosphoryl group into the N terminal of amino acids, it was found that proton affinity (PA) of amino acid was enhanced in mass spectrometry. Density functional theory calculation...With introduction of a diisopropyloxy phosphoryl group into the N terminal of amino acids, it was found that proton affinity (PA) of amino acid was enhanced in mass spectrometry. Density functional theory calculations showed that the energy for protonation of DIPP-amino acid is lower than that of amino acid, which means PA of DIPP-AA is higher than that of corresponding amino acid. These results, coincident with our empirical results, offer a useful interpretation of experimental observations.展开更多
Macroporous poly (vinyl acetate-co-triallyl isocyanurate) beads were prepared with suspension polymerization method. The copolymer beads were then transformed into poly (vinyl alcohol-co-triallyl isocyanurate) by est...Macroporous poly (vinyl acetate-co-triallyl isocyanurate) beads were prepared with suspension polymerization method. The copolymer beads were then transformed into poly (vinyl alcohol-co-triallyl isocyanurate) by ester exchange reaction. Aminocarboxylic acids were immobilized on the copolymer beads by the esterification of hydroxyl groups with diethyl-lenetriaminepentaacetic bisanhydride. The weak acid exchange capacities, specific surface areas and mean pore diameters of the resultant resin beads were measured.展开更多
A new method for indirect determination of cetyl-trimethyl ammonium bromide (CTMAB) with NaCl and NH4SCN by floatation and separation of zinc has been studied. The study shows that Zn(II) can associate with NH4SCN an...A new method for indirect determination of cetyl-trimethyl ammonium bromide (CTMAB) with NaCl and NH4SCN by floatation and separation of zinc has been studied. The study shows that Zn(II) can associate with NH4SCN and CTMAB to form insoluble ternary ion-association complex, and the precipitate can float on the surface of the liquid phase. A good linear relationship is observed between the floatation yield (E%) of Zn(II) and the amount of CTMAB. On the ground, CTMAB can be indirectly determined by determining E% of Zn(II). The results were satisfactory.展开更多
基金This work is supported by the National Natural Science Foundation of China (No. 20171015 20171016)+1 种基金 the Natural Science Foundation of Heilongjiang Province (No. E00-16) and the Science Foundation for Excellent Youth of Heilongjiang University (2002
文摘Two possible lower barrier reaction pathways in the reaction HF+HOBOH2O+FBO are predicated by means of MP2 and CCSD(T) (single-point) methods. In the two channels, two stable intermediates are located, and thus, they are multi-step channels, which are more favorable in energy than direct single-step reaction pathway predicated by previous theoretical study. Therefore, the two pathways should be main reaction channels in experiments.
基金financial support of this work (Project Nos. 29890280 29971029).
文摘The speciation and distribution of Gd(III) in human interstitial fluid was studied by computer simulation. Meantime artificial neural network was applied to the estimation of log ?values of complexes. The results show that the precipitate species, GdPO4 and Gd2(CO3)3, are the predominant species. Among soluble species, the free Gd(III), [Gd(HSA)] , [Gd(Ox)] and then the ternary complexes of Gd(III) with citrate are main species and [Gd3(OH)4] becomes the predominant species at the Gd(III) total concentration of 2.2?0-2mol/L.
基金the National Natural Science Foundation of China (No. 20175026) the Ministry of Science and Technology of China the Education Ministry of China and Tsinghua University for financial support.
文摘With introduction of a diisopropyloxy phosphoryl group into the N terminal of amino acids, it was found that proton affinity (PA) of amino acid was enhanced in mass spectrometry. Density functional theory calculations showed that the energy for protonation of DIPP-amino acid is lower than that of amino acid, which means PA of DIPP-AA is higher than that of corresponding amino acid. These results, coincident with our empirical results, offer a useful interpretation of experimental observations.
基金This work was supported by the National 973 project (G1999064707)
文摘Macroporous poly (vinyl acetate-co-triallyl isocyanurate) beads were prepared with suspension polymerization method. The copolymer beads were then transformed into poly (vinyl alcohol-co-triallyl isocyanurate) by ester exchange reaction. Aminocarboxylic acids were immobilized on the copolymer beads by the esterification of hydroxyl groups with diethyl-lenetriaminepentaacetic bisanhydride. The weak acid exchange capacities, specific surface areas and mean pore diameters of the resultant resin beads were measured.
文摘A new method for indirect determination of cetyl-trimethyl ammonium bromide (CTMAB) with NaCl and NH4SCN by floatation and separation of zinc has been studied. The study shows that Zn(II) can associate with NH4SCN and CTMAB to form insoluble ternary ion-association complex, and the precipitate can float on the surface of the liquid phase. A good linear relationship is observed between the floatation yield (E%) of Zn(II) and the amount of CTMAB. On the ground, CTMAB can be indirectly determined by determining E% of Zn(II). The results were satisfactory.