The reaction of laser-ablated vanadium, niobium and tantalum atoms with hydrogen sulfide has been investigated using matrix isolation FTIR and theoretical calculations. The metal atoms inserted into the H-S bond of H2...The reaction of laser-ablated vanadium, niobium and tantalum atoms with hydrogen sulfide has been investigated using matrix isolation FTIR and theoretical calculations. The metal atoms inserted into the H-S bond of H2S to form the HMSH molecules （M=V, Nb, Ta）, which rearranged to H2MS molecules on annealing for Nb and Ta. The HMSH molecule can also further react with another H2S to form the H2M（SH）2 molecules. These new molecules were identified on the basis of the D2S and H234S isotopic substitutions. DFT （B3LYP and BPW91） theoretical calculations are used to predict energies, geometries, and vibrational frequencies for these novel metal dihydrido complexes and molecules. Reaction mechanism for formation of group V dihydrido complex was investigated by DFT internal reaction coordinate calculations. The dissociation of HVSH gave VS＋H2 on broad band irradiation and reverse reaction happened on annealing. Based on B3LYP calculation releasing hydrogen from HVSH is endothermic only by 13.5 kcal/mol with lower energy barrier of 16.9 kcal/mol.展开更多
The sea surface temperature （SST） in the In- dian Ocean affects the regional climate over the Asian continent mostly through a modulation of the monsoon system. It is still difficult to provide an a priori indicatio...The sea surface temperature （SST） in the In- dian Ocean affects the regional climate over the Asian continent mostly through a modulation of the monsoon system. It is still difficult to provide an a priori indication of the seasonal variability over the Indian Ocean. It is widely recognized that the warm and cold events of SST over the tropical Indian Ocean are strongly linked to those of the equatorial eastern Pacific. In this study, a statistical prediction model has been developed to predict the monthly SST over the tropical Indian Ocean. This model is a linear regression model based on the lag relationship between the SST over the tropical Indian Ocean and the Nino3.4 （5°S-5°N, 170°W-120°W） SST Index. The pre- dictor （i.e., Nino3.4 SST Index） has been operationally predicted by a large size ensemble E1 Nifio and the Southern Oscillation （ENSO） forecast system with cou- pled data assimilation （Leefs_CDA）, which achieves a high predictive skill of up to a 24-month lead time for the equatorial eastern Pacific SST. As a result, the prediction skill of the present statistical model over the tropical In- dian Ocean is better than that of persistence prediction for January 1982 through December 2009.展开更多
The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. T...The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals （APW-LO） method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.展开更多
Based on thermodynamics calculation, the results of the formation temperature of MnS inclusions of non-quenched and tempered steel during heating process were dis- cussed. It is shown that while the solid fraction is ...Based on thermodynamics calculation, the results of the formation temperature of MnS inclusions of non-quenched and tempered steel during heating process were dis- cussed. It is shown that while the solid fraction is 0.9, MnS inclusions began to precipitate in the final stage of solidification. The solidification process of 49MnVS3 non-quenched and tempered steel during heating has been observed in situ using a confocal scanning laser microscope （CSLM）, which agrees well with the thermody- namics calculation. MnS particles were coarsening during heating process, which would reduce the pinning effect on the austenite grain boundaries and bring about the ~11rtden ~r^wth ~f ,qnrn~ ~11,qtenif.~ ~r^ins in thi~ st~.g~.展开更多
以±800 k V特高压直流哈郑线甘3标段高标号抗腐蚀铁塔基础混凝土试点工程为背景,简要介绍了美国Life-365使用寿命及全寿命周期成本预测模型,利用其计算了该工程氯盐环境下某掏挖式铁塔基础耐久性寿命及初始建设和防腐成本。结果表...以±800 k V特高压直流哈郑线甘3标段高标号抗腐蚀铁塔基础混凝土试点工程为背景,简要介绍了美国Life-365使用寿命及全寿命周期成本预测模型,利用其计算了该工程氯盐环境下某掏挖式铁塔基础耐久性寿命及初始建设和防腐成本。结果表明,该铁塔基础耐久性预测寿命满足60年的使用要求,基础混凝土中掺加阻锈剂是阻止或减缓钢筋锈蚀最经济、最简便且有效的措施,为氯盐环境下高标号铁塔基础混凝土设计、施工的质量和成本控制提供了参考。但考虑到阻锈剂的局限性及实际工程环境的复杂性,建议考虑基础混凝土的强度设计和施工要求,基于Life-365模型编程求解最优结果,促进Life-365更切合实际地应用于输电铁塔基础的耐久性寿命及防腐经济性分析(初始建设和防腐成本的理论预测)。展开更多
基金This work was supported by the National Natural Science Foundation of China （No.21173158 and No.21373152） and the Ministry of Science and Tech- nology of China （No.2012YQ220113-7）.
文摘The reaction of laser-ablated vanadium, niobium and tantalum atoms with hydrogen sulfide has been investigated using matrix isolation FTIR and theoretical calculations. The metal atoms inserted into the H-S bond of H2S to form the HMSH molecules （M=V, Nb, Ta）, which rearranged to H2MS molecules on annealing for Nb and Ta. The HMSH molecule can also further react with another H2S to form the H2M（SH）2 molecules. These new molecules were identified on the basis of the D2S and H234S isotopic substitutions. DFT （B3LYP and BPW91） theoretical calculations are used to predict energies, geometries, and vibrational frequencies for these novel metal dihydrido complexes and molecules. Reaction mechanism for formation of group V dihydrido complex was investigated by DFT internal reaction coordinate calculations. The dissociation of HVSH gave VS＋H2 on broad band irradiation and reverse reaction happened on annealing. Based on B3LYP calculation releasing hydrogen from HVSH is endothermic only by 13.5 kcal/mol with lower energy barrier of 16.9 kcal/mol.
基金supported by the National Basic Research Program of China (Grant No. 2012CB417404)the National Natural Science Foundation of China (Grant Nos.41075064 and 41176014)
文摘The sea surface temperature （SST） in the In- dian Ocean affects the regional climate over the Asian continent mostly through a modulation of the monsoon system. It is still difficult to provide an a priori indication of the seasonal variability over the Indian Ocean. It is widely recognized that the warm and cold events of SST over the tropical Indian Ocean are strongly linked to those of the equatorial eastern Pacific. In this study, a statistical prediction model has been developed to predict the monthly SST over the tropical Indian Ocean. This model is a linear regression model based on the lag relationship between the SST over the tropical Indian Ocean and the Nino3.4 （5°S-5°N, 170°W-120°W） SST Index. The pre- dictor （i.e., Nino3.4 SST Index） has been operationally predicted by a large size ensemble E1 Nifio and the Southern Oscillation （ENSO） forecast system with cou- pled data assimilation （Leefs_CDA）, which achieves a high predictive skill of up to a 24-month lead time for the equatorial eastern Pacific SST. As a result, the prediction skill of the present statistical model over the tropical In- dian Ocean is better than that of persistence prediction for January 1982 through December 2009.
基金supported by National Nature Science Foundation of China (No.11075110)
文摘The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals （APW-LO） method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.
基金supported by the National Natural Science Foundation of China(No.51074022)
文摘Based on thermodynamics calculation, the results of the formation temperature of MnS inclusions of non-quenched and tempered steel during heating process were dis- cussed. It is shown that while the solid fraction is 0.9, MnS inclusions began to precipitate in the final stage of solidification. The solidification process of 49MnVS3 non-quenched and tempered steel during heating has been observed in situ using a confocal scanning laser microscope （CSLM）, which agrees well with the thermody- namics calculation. MnS particles were coarsening during heating process, which would reduce the pinning effect on the austenite grain boundaries and bring about the ~11rtden ~r^wth ~f ,qnrn~ ~11,qtenif.~ ~r^ins in thi~ st~.g~.
文摘以±800 k V特高压直流哈郑线甘3标段高标号抗腐蚀铁塔基础混凝土试点工程为背景,简要介绍了美国Life-365使用寿命及全寿命周期成本预测模型,利用其计算了该工程氯盐环境下某掏挖式铁塔基础耐久性寿命及初始建设和防腐成本。结果表明,该铁塔基础耐久性预测寿命满足60年的使用要求,基础混凝土中掺加阻锈剂是阻止或减缓钢筋锈蚀最经济、最简便且有效的措施,为氯盐环境下高标号铁塔基础混凝土设计、施工的质量和成本控制提供了参考。但考虑到阻锈剂的局限性及实际工程环境的复杂性,建议考虑基础混凝土的强度设计和施工要求,基于Life-365模型编程求解最优结果,促进Life-365更切合实际地应用于输电铁塔基础的耐久性寿命及防腐经济性分析(初始建设和防腐成本的理论预测)。
