The values of GΘ,EΘ or pH from 110 to 160℃ were calculated and the relevant potential expressions were obtained.E-pH diagrams of ZnS-H2O system at oxygen partial pressure of 0.8 MPa,ionic activity of 1.0 and differ...The values of GΘ,EΘ or pH from 110 to 160℃ were calculated and the relevant potential expressions were obtained.E-pH diagrams of ZnS-H2O system at oxygen partial pressure of 0.8 MPa,ionic activity of 1.0 and different temperatures were drawn through thermodynamical calculation.With the temperature increasing,the stable regions of S and Zn(Ⅱ) in the E-pH diagrams become gradually larger,but the amplification decreases over 150℃.The impacts of leaching parameters,such as temperature,liquid to solid ratio,initial acidic concentration,leaching time,oxygen partial pressure and stirring speed on the leaching rate of Zn(Ⅱ) and conversion rate of S in the single factor of high pressure leaching experiment of ZnS in autoclave,were studied.The leaching residue was examined by X-ray fluorescence(XRF) chemical composition identification and X-ray diffraction(XRD) phase identification,and the content of the leaching solution was tested by inductively coupled plasma-atomic emission spectrometry(ICP).The experimental results indicate that the leaching rate of zinc increases from 60.05% to 97.85% and the conversion rate of sulfur increases from 38.90% to 80.92% with the temperature increasing from 110℃ to 150℃,5:1 of liquid-to-solid ratio,150 g/L of initial acidic concentration,120 min of leaching time,0.8 MPa of oxygen partial pressure,and 480 r/min of stirring speed,which tend to be stable over 150℃.The experimental results correspond with theoretical calculation.展开更多
2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory （DFT） method at B3LYP/6-31G （d） level. The structure of syn-2,4-di-p-tolylpentane-2,4...2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory （DFT） method at B3LYP/6-31G （d） level. The structure of syn-2,4-di-p-tolylpentane-2,4-diol （2b） was characterized by X-ray diffraction and compared with the crystal structures of anti- and syn-2,4-diphenylpentane-2,4-diols （la and lb）. X-ray diffraction indicates that inter and intra-molecular hydrogen bonds are formed in the crystal structures. There is n-n staking interaction in lb and 2b. Good linear correlations and similar results are found between the experimental 1H and 13C NMR chemical shifts （6~exp） and GIAO （Gauge Independent Atomic Orbital） method calculated magnetic isotropic shielding tensors （acalc）. HOMO and LUMO molecular orbitals were calculated at the same levels with the different results. UV-vis absorption spectra of the compounds were recorded in EtOH, MeCN, n-BuOH and cyclohexane with different dielectric constants. It is found that the solvent effect is obvious when e is 24.85（EtOH）, 35.69（MeCN） and it is weak when e is decreased to 17.33（n-BuOH）, 1.18 （cyclohexane）.展开更多
基金Project (2007CB613504) supported by the National Basic Research Program of ChinaProject(20050145029) supported by the PhD Programs Foundation of Ministry of Education of ChinaProject(2005221012) supported by the Science and Technology Talents Fund for Excellent Youth of Liaoning Province, China
文摘The values of GΘ,EΘ or pH from 110 to 160℃ were calculated and the relevant potential expressions were obtained.E-pH diagrams of ZnS-H2O system at oxygen partial pressure of 0.8 MPa,ionic activity of 1.0 and different temperatures were drawn through thermodynamical calculation.With the temperature increasing,the stable regions of S and Zn(Ⅱ) in the E-pH diagrams become gradually larger,but the amplification decreases over 150℃.The impacts of leaching parameters,such as temperature,liquid to solid ratio,initial acidic concentration,leaching time,oxygen partial pressure and stirring speed on the leaching rate of Zn(Ⅱ) and conversion rate of S in the single factor of high pressure leaching experiment of ZnS in autoclave,were studied.The leaching residue was examined by X-ray fluorescence(XRF) chemical composition identification and X-ray diffraction(XRD) phase identification,and the content of the leaching solution was tested by inductively coupled plasma-atomic emission spectrometry(ICP).The experimental results indicate that the leaching rate of zinc increases from 60.05% to 97.85% and the conversion rate of sulfur increases from 38.90% to 80.92% with the temperature increasing from 110℃ to 150℃,5:1 of liquid-to-solid ratio,150 g/L of initial acidic concentration,120 min of leaching time,0.8 MPa of oxygen partial pressure,and 480 r/min of stirring speed,which tend to be stable over 150℃.The experimental results correspond with theoretical calculation.
基金Projects(21072053,20772028)supported by the National Natural Science Foundation of ChinaProjects(10K025,11C0527)supported by the Scientific Research Fund of Hunan Provincial Education Department,ChinaProject(LKF0901)supported by the Open Foundation of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education,Hunan University of Science and Technology,China
文摘2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory （DFT） method at B3LYP/6-31G （d） level. The structure of syn-2,4-di-p-tolylpentane-2,4-diol （2b） was characterized by X-ray diffraction and compared with the crystal structures of anti- and syn-2,4-diphenylpentane-2,4-diols （la and lb）. X-ray diffraction indicates that inter and intra-molecular hydrogen bonds are formed in the crystal structures. There is n-n staking interaction in lb and 2b. Good linear correlations and similar results are found between the experimental 1H and 13C NMR chemical shifts （6~exp） and GIAO （Gauge Independent Atomic Orbital） method calculated magnetic isotropic shielding tensors （acalc）. HOMO and LUMO molecular orbitals were calculated at the same levels with the different results. UV-vis absorption spectra of the compounds were recorded in EtOH, MeCN, n-BuOH and cyclohexane with different dielectric constants. It is found that the solvent effect is obvious when e is 24.85（EtOH）, 35.69（MeCN） and it is weak when e is decreased to 17.33（n-BuOH）, 1.18 （cyclohexane）.
