Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the ...Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the crystal grows into facet dendrites,displaying six-fold symmetry. The size of initial crystals has an effect on the branching-off of the principal branch tip along the<100> direction, which is eliminated by setting the b/a(a and b are the semi-major and semi-minor sizes in the initial elliptical crystals, respectively) value to be less than or equal to 1. With an increase in the undercooling value, the equilibrium morphology of the crystal changes from a star-like shape to facet dendrites without side branches. The steady-state tip velocity increases exponentially when the dimensionless undercooling is below the critical value. With a further increase in the undercooling value, the equilibrium morphology of the crystal grows into a developed side-branch structure, and the steady-state tip velocity of the facet dendrites increases linearly. The facet dendrite growth has controlled diffusion and kinetics.展开更多
Development of inexpensive non Pt based high electrocatalytic energy materials is the need of the hour for fuel cell electrode to produce clean alternative green energy from synthesized bio alcohol using biomass. MnO ...Development of inexpensive non Pt based high electrocatalytic energy materials is the need of the hour for fuel cell electrode to produce clean alternative green energy from synthesized bio alcohol using biomass. MnO 2,electro synthesized at different current density is found to be well performed electrocatalytic material,comparable to Pt,with higher current density,very lowovervoltage for the electrochemical oxidation of methanol. From EIS study,the polarization resistance of the coated MnO 2is found to be much lowand electrical double layer capacitance is high,the effect increases with increase in current density of electro deposition. XRD,EDX and AAS analysis confirm the M nO 2deposition. The morphology of SEM images exhibits an enhanced 3D effective substrate area,for electro oxidation of the fuel. A fewnano structured grains of the deposited M nO 2is also observed at higher current density. The fact supports that a high energetic inexpensive electro catalytic material has been found for fuel cell electrode to synthesis renewable energy from methanol fuel.展开更多
To further test whether polynitriprismanes are capable of being potential high energy density materials （HEDMs）, extensive theoretical calculations were carried out to investigate on a series of polynitrotriprisman...To further test whether polynitriprismanes are capable of being potential high energy density materials （HEDMs）, extensive theoretical calculations were carried out to investigate on a series of polynitrotriprismanes （PNNPs）： C6H6-.（NO2）. （n=1-6） Heats of formation （HOFs）, strain energies （SE）, and disproportionation energy （DE） were obtained using B3LYP/6-311＋G（2df, 2p）//B3LYP/6-31G＊ method by designing different isodesmic reactions, respectively. Detonation properties of PNNPs were obtained by the well-known KAMLET-JACOBS equations, using the predicted densities （p） obtained by Monte Carlo method and HOFs. It is found that they increase as the number of nitro groups n varies from 1 to 6, and PNNPs with n〉4 have excellent detonation properties The relative stability and the pyrolysis mechanism of PNNPs were evaluated by the calculated bond dissociation energy （BDE）. The comparison of BDE suggests that rupturing the C--C bond is the trigger for thermolysis of PNNPs. The computed BDE for cleavage of C--C bond （88.5 kJ/mol） further demonstrates that only the hexa-nitrotriprismane can be considered to be the target of HEDMs.展开更多
基金Project(10834015) supported by the National Natural Science Foundation of ChinaProject(12SKY01-1) supported by the Doctoral Fund of Shangluo University,ChinaProject(14JK1223) supported by the Scientific Research Program of Shaanxi Provincial Education Department,China
文摘Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the crystal grows into facet dendrites,displaying six-fold symmetry. The size of initial crystals has an effect on the branching-off of the principal branch tip along the<100> direction, which is eliminated by setting the b/a(a and b are the semi-major and semi-minor sizes in the initial elliptical crystals, respectively) value to be less than or equal to 1. With an increase in the undercooling value, the equilibrium morphology of the crystal changes from a star-like shape to facet dendrites without side branches. The steady-state tip velocity increases exponentially when the dimensionless undercooling is below the critical value. With a further increase in the undercooling value, the equilibrium morphology of the crystal grows into a developed side-branch structure, and the steady-state tip velocity of the facet dendrites increases linearly. The facet dendrite growth has controlled diffusion and kinetics.
文摘Development of inexpensive non Pt based high electrocatalytic energy materials is the need of the hour for fuel cell electrode to produce clean alternative green energy from synthesized bio alcohol using biomass. MnO 2,electro synthesized at different current density is found to be well performed electrocatalytic material,comparable to Pt,with higher current density,very lowovervoltage for the electrochemical oxidation of methanol. From EIS study,the polarization resistance of the coated MnO 2is found to be much lowand electrical double layer capacitance is high,the effect increases with increase in current density of electro deposition. XRD,EDX and AAS analysis confirm the M nO 2deposition. The morphology of SEM images exhibits an enhanced 3D effective substrate area,for electro oxidation of the fuel. A fewnano structured grains of the deposited M nO 2is also observed at higher current density. The fact supports that a high energetic inexpensive electro catalytic material has been found for fuel cell electrode to synthesis renewable energy from methanol fuel.
基金Projects(2006DFA41090,2007DFA40680) supported by the International Cooperation Project on Traditional Chinese Medicines of Ministry of Science and Technology of ChinaProject(20475066) supported by the National Natural Science Foundation of China
文摘To further test whether polynitriprismanes are capable of being potential high energy density materials （HEDMs）, extensive theoretical calculations were carried out to investigate on a series of polynitrotriprismanes （PNNPs）： C6H6-.（NO2）. （n=1-6） Heats of formation （HOFs）, strain energies （SE）, and disproportionation energy （DE） were obtained using B3LYP/6-311＋G（2df, 2p）//B3LYP/6-31G＊ method by designing different isodesmic reactions, respectively. Detonation properties of PNNPs were obtained by the well-known KAMLET-JACOBS equations, using the predicted densities （p） obtained by Monte Carlo method and HOFs. It is found that they increase as the number of nitro groups n varies from 1 to 6, and PNNPs with n〉4 have excellent detonation properties The relative stability and the pyrolysis mechanism of PNNPs were evaluated by the calculated bond dissociation energy （BDE）. The comparison of BDE suggests that rupturing the C--C bond is the trigger for thermolysis of PNNPs. The computed BDE for cleavage of C--C bond （88.5 kJ/mol） further demonstrates that only the hexa-nitrotriprismane can be considered to be the target of HEDMs.
