Density functional theory calculations together with ab initio molecular dynamics(AIMD)simulations have been used to study the solvation,diffusion and transformation of Li^(+)and LiO_(2)upon O_(2)reduction in three or...Density functional theory calculations together with ab initio molecular dynamics(AIMD)simulations have been used to study the solvation,diffusion and transformation of Li^(+)and LiO_(2)upon O_(2)reduction in three organic electrolytes.These processes are critical for the performance of Li-air batteries.Apart from studying the structure of the solvation shells in detail,AIMD simulations have been used to derive the diffusivity and together with the Blue Moon ensemble approach to explore LiO_(2)formation from Li^(+)and O_(2)−and the subsequent disproportionation of 2LiO_(2)into Li_(2)O_(2)+O_(2).By comparing the results of the simulations to gas phase calculations,the impact of electrolytes on these reactions is assessed which turns out to be more pronounced for the ionic species involved in these reactions.展开更多
Fractures of the paediatric talus are in- frequent injuries, most complicated by posttraumatic arthro- sis and avascular necrosis in the course of treatment. Non- union in children has not been reported before in lite...Fractures of the paediatric talus are in- frequent injuries, most complicated by posttraumatic arthro- sis and avascular necrosis in the course of treatment. Non- union in children has not been reported before in literature. We report a case of a 12-year-old boy who had a nonunion of Hawkins type II fracture of talar neck. The nonunion was treated surgically with a good clinical outcome. The goalsof management in nonunion of paediatric talar neck fracture are different from those in fresh fractures. A suboptimal re- duction should be acceptable without trying a radical sur- gery which may cause further impairment.展开更多
基金supported by the German Research Foundation (DFG) through contract GR 1503/38-1。
文摘Density functional theory calculations together with ab initio molecular dynamics(AIMD)simulations have been used to study the solvation,diffusion and transformation of Li^(+)and LiO_(2)upon O_(2)reduction in three organic electrolytes.These processes are critical for the performance of Li-air batteries.Apart from studying the structure of the solvation shells in detail,AIMD simulations have been used to derive the diffusivity and together with the Blue Moon ensemble approach to explore LiO_(2)formation from Li^(+)and O_(2)−and the subsequent disproportionation of 2LiO_(2)into Li_(2)O_(2)+O_(2).By comparing the results of the simulations to gas phase calculations,the impact of electrolytes on these reactions is assessed which turns out to be more pronounced for the ionic species involved in these reactions.
文摘Fractures of the paediatric talus are in- frequent injuries, most complicated by posttraumatic arthro- sis and avascular necrosis in the course of treatment. Non- union in children has not been reported before in literature. We report a case of a 12-year-old boy who had a nonunion of Hawkins type II fracture of talar neck. The nonunion was treated surgically with a good clinical outcome. The goalsof management in nonunion of paediatric talar neck fracture are different from those in fresh fractures. A suboptimal re- duction should be acceptable without trying a radical sur- gery which may cause further impairment.
