In order to explore the effect mechanism of solvent on the synthesis of the metal organic framework materials, the microscopic interaction between solvent and framework and the effects of N,N-dimethyl-formamide(DMF) o...In order to explore the effect mechanism of solvent on the synthesis of the metal organic framework materials, the microscopic interaction between solvent and framework and the effects of N,N-dimethyl-formamide(DMF) or N-methyl- 2-pyrrolidone(NMP) on solvothermal synthesis of [Zn4O(BDC)3]8 were investigated through a combined DFT and experimental study. XRD and SEM showed that the absorbability of NMP in the pore of [Zn4O(BDC)3]8 was weaker than that of DMF. The thermal decomposition temperature of [Zn4O(BDC)3]8 synthesized in DMF was higher than that in NMP according to TG and FT-IR. In addition, the nitrogen sorption isotherms indicated that NMP improved gas sorption property of [Zn4O(BDC)3]8. The COSMO optimized calculations indicated that the total energy of Zn4O(BDC)3 in NMP was higher than that in DMF, and compared with non-solvent system, the charge of zinc atoms decreased and the charge value was the smallest in NMP. Furthermore, the interaction of DMF, NMP or DEF in [Zn4O(BDC)3]8 crystal model was calculated by DFT method. The results suggested that NMP should be easier to be removed from pore of materials than DMF from the point of view of energy state. It can be concluded that NMP was a favorable solvent to synthesize [Zn4O(BDC)3]8 and the microscopic mechanism was that the binding force between Zn4O(BDC)3 and NMP molecule was weaker than DMF.展开更多
The dynamics of negative surface discharges in c-C_(4)F_(8)/CF_(3)I/CO_(2) gas mixture is investigated here with a 2D fuid model.The distributions of ion concentration,electric field strength and photon flux during th...The dynamics of negative surface discharges in c-C_(4)F_(8)/CF_(3)I/CO_(2) gas mixture is investigated here with a 2D fuid model.The distributions of ion concentration,electric field strength and photon flux during the propagation of the streamer are obtained by solving the drift-diffusion equations of particles and Poisson's equation,and the photon flux variation function during the propagation is also fitted.It is found that the streamer branches occur when the streamer transitions from the upper surface of the insulator to the side surface,and then when the streamer approaches the plane electrode,the photon flux will increase significantly.On this basis,the positive and negative surface discharge models are compared in terms of streamer characteristics,particle characteristics and streamer branches.It is found that the streamer has a higher electron concentration and electric field in the positive model.The streamer develops“floating”in the positive surface discharge,while it is close to the surface of the insulator in the negative model.In addition,the negative streamer branch has a wider width and develops further.展开更多
基金Project(51104185)supported by the National Natural Science Foundation of ChinaProject(2010QZZD003)supported by the Key Project of Central South University of Fundamental Research Funds for the Central Universities of China
文摘In order to explore the effect mechanism of solvent on the synthesis of the metal organic framework materials, the microscopic interaction between solvent and framework and the effects of N,N-dimethyl-formamide(DMF) or N-methyl- 2-pyrrolidone(NMP) on solvothermal synthesis of [Zn4O(BDC)3]8 were investigated through a combined DFT and experimental study. XRD and SEM showed that the absorbability of NMP in the pore of [Zn4O(BDC)3]8 was weaker than that of DMF. The thermal decomposition temperature of [Zn4O(BDC)3]8 synthesized in DMF was higher than that in NMP according to TG and FT-IR. In addition, the nitrogen sorption isotherms indicated that NMP improved gas sorption property of [Zn4O(BDC)3]8. The COSMO optimized calculations indicated that the total energy of Zn4O(BDC)3 in NMP was higher than that in DMF, and compared with non-solvent system, the charge of zinc atoms decreased and the charge value was the smallest in NMP. Furthermore, the interaction of DMF, NMP or DEF in [Zn4O(BDC)3]8 crystal model was calculated by DFT method. The results suggested that NMP should be easier to be removed from pore of materials than DMF from the point of view of energy state. It can be concluded that NMP was a favorable solvent to synthesize [Zn4O(BDC)3]8 and the microscopic mechanism was that the binding force between Zn4O(BDC)3 and NMP molecule was weaker than DMF.
基金the National Natural Science Foundation of China(No.62075045)。
文摘The dynamics of negative surface discharges in c-C_(4)F_(8)/CF_(3)I/CO_(2) gas mixture is investigated here with a 2D fuid model.The distributions of ion concentration,electric field strength and photon flux during the propagation of the streamer are obtained by solving the drift-diffusion equations of particles and Poisson's equation,and the photon flux variation function during the propagation is also fitted.It is found that the streamer branches occur when the streamer transitions from the upper surface of the insulator to the side surface,and then when the streamer approaches the plane electrode,the photon flux will increase significantly.On this basis,the positive and negative surface discharge models are compared in terms of streamer characteristics,particle characteristics and streamer branches.It is found that the streamer has a higher electron concentration and electric field in the positive model.The streamer develops“floating”in the positive surface discharge,while it is close to the surface of the insulator in the negative model.In addition,the negative streamer branch has a wider width and develops further.
