The geometries of imidazole and its derivatives were respectively optimized by using ab initio method, and the molecular orbital energy levels and the charge densities were obtained for their optimum geometries. The f...The geometries of imidazole and its derivatives were respectively optimized by using ab initio method, and the molecular orbital energy levels and the charge densities were obtained for their optimum geometries. The frontier orbital energy levels, and the net charges of N (1) atom and the imidazole ring of those molecules were obtained with ab initio and SCC-DV-Xα methods. It was found that the inhibition properties of those compounds change with the highest occupied molecular orbital energy levels, and the net charges of N (1) atom. We took four iron atoms on the crystal plane (100) of α-iron as the surface which was used to study the adsorption towards the inhibitors. The adsorption models of the inhibitor to be adsorbed on the Fe-cluster surface were optimized with SCC-DV-Xα method. It turns out that the most favorable model is that the inhibitor molecule is adsorbed on the Fe-cluster surface in an inclined state. The calculation shows that the stabilization energies of the systems are well correlated with the inhibition efficiencies.展开更多
Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was...Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO 3 nanocrystal is changed into tetragonal phase, the interaction among Ti 3d , O 2p , and Pb 6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.展开更多
The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy ...The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy and the average distance of Fe-O. is studied with density function theory and discrete variational method （DFT-DVM）, one of the first principle methods. With the decrease of the distance of Fe-O. the charge of Fe ion increases, the charge of hydrogen ion decreases, and hydrogen bond is weakened. There are obvious and more stable effects to use the catalyst that contains multiple metal ions or increase the catalyst amount in weakening hydrogen bond of the thick oil. This theoretic work is helpful to exploit and process the thick oil of petroleum and maybe overcome the crisis of petroleum energy is approaching to us.展开更多
基金Supported by the National Natural Science Foundation of China(No. 29703003).
文摘The geometries of imidazole and its derivatives were respectively optimized by using ab initio method, and the molecular orbital energy levels and the charge densities were obtained for their optimum geometries. The frontier orbital energy levels, and the net charges of N (1) atom and the imidazole ring of those molecules were obtained with ab initio and SCC-DV-Xα methods. It was found that the inhibition properties of those compounds change with the highest occupied molecular orbital energy levels, and the net charges of N (1) atom. We took four iron atoms on the crystal plane (100) of α-iron as the surface which was used to study the adsorption towards the inhibitors. The adsorption models of the inhibitor to be adsorbed on the Fe-cluster surface were optimized with SCC-DV-Xα method. It turns out that the most favorable model is that the inhibitor molecule is adsorbed on the Fe-cluster surface in an inclined state. The calculation shows that the stabilization energies of the systems are well correlated with the inhibition efficiencies.
文摘Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO 3 nanocrystal is changed into tetragonal phase, the interaction among Ti 3d , O 2p , and Pb 6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.
基金Acknowledgments： Thanks for the subsidization by the National Science Foundation of China （No. 50774070）, Ministry of Education of China （PCSIRT0644） and Open Fund of the State Key Lab of Theoretical ＆ Computational Chemistry.
文摘The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy and the average distance of Fe-O. is studied with density function theory and discrete variational method （DFT-DVM）, one of the first principle methods. With the decrease of the distance of Fe-O. the charge of Fe ion increases, the charge of hydrogen ion decreases, and hydrogen bond is weakened. There are obvious and more stable effects to use the catalyst that contains multiple metal ions or increase the catalyst amount in weakening hydrogen bond of the thick oil. This theoretic work is helpful to exploit and process the thick oil of petroleum and maybe overcome the crisis of petroleum energy is approaching to us.
