The formability of intermediate compounds for thirteen kinds of binary molten salt systems, including 1 179 phase diagrams was discussed by pattern recognition method with bond parameters as features. These systems we...The formability of intermediate compounds for thirteen kinds of binary molten salt systems, including 1 179 phase diagrams was discussed by pattern recognition method with bond parameters as features. These systems were MeX Me′X, MeX Me′X 2, MeX Me′X 3, MeX Me′X 4, MeX 2 Me′X 2, MeX 2 Me′X 3, MeX 2 Me′X 4, MeX 3 Me′X 3, MeNO 3 Me′(NO 3) 2, Me 2SO 4 Me′SO 4 (Me, Me′ denote metallic elements, X denotes halogen), Me AX B Me′ CX D (X is CrO 2- 4, WO 2- 4 or MoO 2- 4), and common cation systems MeX MeX′, MeX Me 2X′ (Me, Me′ denote metallic elements, X, X′ denote anion forming elements or radicals). It had been found that molten salt systems forming intermediate compounds and ones without intermediate compound distribute in different regions. Moreover, six general regularities for the formation of intermediate compounds in binary molten salt systems had been summarized on the basis of thirteen semi empirical models, which was obtained from the known phase diagrams.[展开更多
The criterion of orientating group of electrophilic aromatic nitration was discussed by means of pattern recognition method with quantum-chemical parameters as features, and the product ratios of the reactions were qu...The criterion of orientating group of electrophilic aromatic nitration was discussed by means of pattern recognition method with quantum-chemical parameters as features, and the product ratios of the reactions were quantitatively calculated using artificial neural network (ANN) method with the same parameters as inputs, based on the ab initio calculation of quantum chemistry, The quantum-chemical parameters involved orbital energy, orbital electron population, atomic total electron density and atomic net charge. The predicted values are in agreement with experimental results and the predicted error of the ANN with quantum-chemical parameters for the reaction is the smallest among the all methods.展开更多
文摘The formability of intermediate compounds for thirteen kinds of binary molten salt systems, including 1 179 phase diagrams was discussed by pattern recognition method with bond parameters as features. These systems were MeX Me′X, MeX Me′X 2, MeX Me′X 3, MeX Me′X 4, MeX 2 Me′X 2, MeX 2 Me′X 3, MeX 2 Me′X 4, MeX 3 Me′X 3, MeNO 3 Me′(NO 3) 2, Me 2SO 4 Me′SO 4 (Me, Me′ denote metallic elements, X denotes halogen), Me AX B Me′ CX D (X is CrO 2- 4, WO 2- 4 or MoO 2- 4), and common cation systems MeX MeX′, MeX Me 2X′ (Me, Me′ denote metallic elements, X, X′ denote anion forming elements or radicals). It had been found that molten salt systems forming intermediate compounds and ones without intermediate compound distribute in different regions. Moreover, six general regularities for the formation of intermediate compounds in binary molten salt systems had been summarized on the basis of thirteen semi empirical models, which was obtained from the known phase diagrams.[
基金Project (NO. 99C113) supported by the Eduction Commission of Hunan Province.
文摘The criterion of orientating group of electrophilic aromatic nitration was discussed by means of pattern recognition method with quantum-chemical parameters as features, and the product ratios of the reactions were quantitatively calculated using artificial neural network (ANN) method with the same parameters as inputs, based on the ab initio calculation of quantum chemistry, The quantum-chemical parameters involved orbital energy, orbital electron population, atomic total electron density and atomic net charge. The predicted values are in agreement with experimental results and the predicted error of the ANN with quantum-chemical parameters for the reaction is the smallest among the all methods.
