[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The...[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as atartmg values was carried out at B3LYP level with 6-31G basis set．The results show that the bonds between the coordinate waters and the Mgatom have certain extent covalent character．The net charges on nitrogen atoms of the NTO ring appear to be negative while the nitrogen atom on the nitro group(—NO2)appears to be positive which indicates—NO2 will lost first when the complex is heated to some uniform temperature and this result is in agreement with that of the thermal decomposition experiment．展开更多
The polyoxometalate complex (CPFX-HCl)(4)H5BW12O40-12H(2)O was prepared in aqueous solution for the first time, and characterized by elemental analysis, IR spectrum, and TG-DTG. The TG-DTG curves showed that its therm...The polyoxometalate complex (CPFX-HCl)(4)H5BW12O40-12H(2)O was prepared in aqueous solution for the first time, and characterized by elemental analysis, IR spectrum, and TG-DTG. The TG-DTG curves showed that its thermal decomposition was a four-step process consisting of the simultaneous collapse of Keggin anion. The intermediate and residue of the decomposition were identified by mean of TG-DTG, IR, and XRD technique. The non-isothermal kinetic data were analyzed by the Achar method and Coats-Redfern method. The apparent activation energy (E) and the pre-exponential factor (In A) of each decomposition were obtained. The most probable thermal decomposition reaction mechanisms were proposed by comparison of the kinetic parameters. The kinetic equation for both the second stage and the third stage can be expressed as d alpha/dt = Ae(-E/RT) -(1 - alpha)(2), and the fourth stage d alpha/dt = Ae(-E/RT) -(1 - alpha). And their mathematic expressions of the kinetic compensation effects of thermal decomposition reaction were also determined.展开更多
The description of complex configuration is a difficult issue.We present a powerful technique for cluster identification and characterization.The scheme is designed to treat and analyze the experimental and/or simulat...The description of complex configuration is a difficult issue.We present a powerful technique for cluster identification and characterization.The scheme is designed to treat and analyze the experimental and/or simulation data from various methods.The main steps are as follows.We first divide the space using face or volume elements from discrete points.Then,we combine the elements with the same and/or similar properties to construct clusters with special physical characterizations.In the algorithm,we adopt an administrative structure of a hierarchy-tree for spatial bodies such as points,lines,faces,blocks,and clusters.Two fast search algorithms with the complexity lnN are generated.The establishment of the hierarchy-tree and the fast searching of spatial bodies are general,which are independent of spatial dimensions.Therefore,it is easy to extend the method to other fields.As a verification and validation,we applied this method and analyzed some two-dimensional and three-dimensional random data.展开更多
In the study,a quantum resonant cavity model based on wave-particle duality was proposed for the explanation of the dynamic processes of essence,vigor,and spirit in the human body in traditional Chinese medicine(TCM)....In the study,a quantum resonant cavity model based on wave-particle duality was proposed for the explanation of the dynamic processes of essence,vigor,and spirit in the human body in traditional Chinese medicine(TCM).It is assumed that there is a macro human order parameter(wave function),and its dynamics are governed by a macro potential field reflecting influences from heaven,earth,and society,and satisfy the generalized Schrodinger equation.This proposed model was applied in the study to interpret basic concepts of human body in TCM,with an aim to unfold the TCM development in the future.展开更多
文摘[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as atartmg values was carried out at B3LYP level with 6-31G basis set．The results show that the bonds between the coordinate waters and the Mgatom have certain extent covalent character．The net charges on nitrogen atoms of the NTO ring appear to be negative while the nitrogen atom on the nitro group(—NO2)appears to be positive which indicates—NO2 will lost first when the complex is heated to some uniform temperature and this result is in agreement with that of the thermal decomposition experiment．
文摘The polyoxometalate complex (CPFX-HCl)(4)H5BW12O40-12H(2)O was prepared in aqueous solution for the first time, and characterized by elemental analysis, IR spectrum, and TG-DTG. The TG-DTG curves showed that its thermal decomposition was a four-step process consisting of the simultaneous collapse of Keggin anion. The intermediate and residue of the decomposition were identified by mean of TG-DTG, IR, and XRD technique. The non-isothermal kinetic data were analyzed by the Achar method and Coats-Redfern method. The apparent activation energy (E) and the pre-exponential factor (In A) of each decomposition were obtained. The most probable thermal decomposition reaction mechanisms were proposed by comparison of the kinetic parameters. The kinetic equation for both the second stage and the third stage can be expressed as d alpha/dt = Ae(-E/RT) -(1 - alpha)(2), and the fourth stage d alpha/dt = Ae(-E/RT) -(1 - alpha). And their mathematic expressions of the kinetic compensation effects of thermal decomposition reaction were also determined.
基金supported by the National Natural Science Foundation of China (Grant Nos 10702010 and 10775018)the Science Foundations of the Laboratory of Computational Physics and China Academy of Engineering Physics (Grant Nos.2009A0102005 and 2009B0101012)
文摘The description of complex configuration is a difficult issue.We present a powerful technique for cluster identification and characterization.The scheme is designed to treat and analyze the experimental and/or simulation data from various methods.The main steps are as follows.We first divide the space using face or volume elements from discrete points.Then,we combine the elements with the same and/or similar properties to construct clusters with special physical characterizations.In the algorithm,we adopt an administrative structure of a hierarchy-tree for spatial bodies such as points,lines,faces,blocks,and clusters.Two fast search algorithms with the complexity lnN are generated.The establishment of the hierarchy-tree and the fast searching of spatial bodies are general,which are independent of spatial dimensions.Therefore,it is easy to extend the method to other fields.As a verification and validation,we applied this method and analyzed some two-dimensional and three-dimensional random data.
基金the ENN Institute of Life Science and Technology for their financial support。
文摘In the study,a quantum resonant cavity model based on wave-particle duality was proposed for the explanation of the dynamic processes of essence,vigor,and spirit in the human body in traditional Chinese medicine(TCM).It is assumed that there is a macro human order parameter(wave function),and its dynamics are governed by a macro potential field reflecting influences from heaven,earth,and society,and satisfy the generalized Schrodinger equation.This proposed model was applied in the study to interpret basic concepts of human body in TCM,with an aim to unfold the TCM development in the future.
