Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparativ...Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.展开更多
Abundant solid materials were formed as a result of landslide and collapse due to Wenchuan earthquake.The solid source around mountains would form a debris flow when appropriate rain condition occurs.Such a debris flo...Abundant solid materials were formed as a result of landslide and collapse due to Wenchuan earthquake.The solid source around mountains would form a debris flow when appropriate rain condition occurs.Such a debris flow is structurally very large and strong,and the river flow can hardly wash away the deposit when the debris flow enters into the mainstream.As a result,the deposit on the river bed due to debris flow will cause a series of hazards.Based on the previous researches and relevant data,this paper simplified the interaction between debris flow and current of the main river,and adopted the finite element characteristic-based-split algorithm which is favorable to the stabilization of dealing with the convection.Finally,the numerical model of the confluence of debris flow deposit and main river was developed,and the deposit progress of the mega-debris flow from Wenjiagou in Mianyuan river was reproduced.Furthermore,the influence of the deposit on the flow route of the main river,and distribution of velocity and water depth were analyzed.The results showed that the simulation deposit terrain qualitatively agreed with the field data through comparison,including the deposit area and depth distribution.Furthermore,the improvement of the model in future was discussed.展开更多
文摘Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.
基金supported by the National Basic Research Program of China ("973" Project) (Grant No. 2011CB409903)the National Natural Science Foundation of China (Grant No. 50739002)
文摘Abundant solid materials were formed as a result of landslide and collapse due to Wenchuan earthquake.The solid source around mountains would form a debris flow when appropriate rain condition occurs.Such a debris flow is structurally very large and strong,and the river flow can hardly wash away the deposit when the debris flow enters into the mainstream.As a result,the deposit on the river bed due to debris flow will cause a series of hazards.Based on the previous researches and relevant data,this paper simplified the interaction between debris flow and current of the main river,and adopted the finite element characteristic-based-split algorithm which is favorable to the stabilization of dealing with the convection.Finally,the numerical model of the confluence of debris flow deposit and main river was developed,and the deposit progress of the mega-debris flow from Wenjiagou in Mianyuan river was reproduced.Furthermore,the influence of the deposit on the flow route of the main river,and distribution of velocity and water depth were analyzed.The results showed that the simulation deposit terrain qualitatively agreed with the field data through comparison,including the deposit area and depth distribution.Furthermore,the improvement of the model in future was discussed.
