The conformations for leucine （Leu） hydrated with one to three water molecules, Leu-（H2O）n （n=1-3）, were carefully searched by considering the trial structures generated by all possible combinations of rotamers ...The conformations for leucine （Leu） hydrated with one to three water molecules, Leu-（H2O）n （n=1-3）, were carefully searched by considering the trial structures generated by all possible combinations of rotamers of Leu combined with all likely hydration modes. The structures were optimized at the BHandHLYP/6-31＋G^＊ level and the single point energies were calculated at the BHandHLYP/6-311＋＋G^＊＊ level. Good correspondence between the conformations of Leu-（H2O）n and bare Leu is found, showing that the conformations of Leu-（H2O）n may be efficiently and reliably determined by the hydration of Leu conformers. The simulated IR spectra of canonical and zwitterionic conformers of Leu-（H2O）n are compared with the experimental result of Leu in aqueous solution. The IR spectrum of zwitterionic Leu- （H2O）3 provides the best description of the experiment. The result demonstrates that the IR spectrum of solute in solution may be simulated by the solute hydrated with an adequate number of water molecules in the gas phase.展开更多
The formation of BaTiO3 nanoparticles via the reaction of BaCl2, TiCl4 and NaOH in aqueous solution has been systematically studied. The formation of BaTiO3 from the ionic precursors has been elucidated to be a very r...The formation of BaTiO3 nanoparticles via the reaction of BaCl2, TiCl4 and NaOH in aqueous solution has been systematically studied. The formation of BaTiO3 from the ionic precursors has been elucidated to be a very rapid process, occurring at temperature higher than 60℃. Furthermore, the particle size could be controlled by the proper selection of the synthesis conditions (e.g. reactant concentration of 0.5—1.0mol·L-1, temperature of 80— 95℃ and pH≥13). A two-step precipitation mechanism was proposed. The first stage of the synthesis involved the formation of amorphous Ti-rich gel phase. The second stage of the synthesis was the reaction between the amor-phous phase and the solution-based Ba2+ ions, which led to the crystallization of BaTiO3. Based on the particle for-mation mechanism, a novel method, high gravity reactive precipitation, was proposed and used to mass production of BaTiO3 of average particle size of about 60 nm and with narrow particle size distribution. Because it could break up the amorphous Ti-rich gel into small pieces, intensify mass transfer, promote the reaction rate of amorphous Ti-rich gel with Ba2+ ions.展开更多
Rivers in the Liaohe River Estuary area have been seriously polluted by discharges of wastewater containing petroleum pol- lutants and nutrients. In this paper, The Enhanced Stream Water Quality Model （QUAL2K） and i...Rivers in the Liaohe River Estuary area have been seriously polluted by discharges of wastewater containing petroleum pol- lutants and nutrients. In this paper, The Enhanced Stream Water Quality Model （QUAL2K） and its revised model as well as One-dimensional Tide Mean Model （1D model） were applied to predict and assess the water quality of the tidal fiver reach of the Liaohe River Estuary. Dissolved oxygen （DO）, biochemical oxygen demand （BODs）, ammonia nitrogen （NH3-N） and total phosphorus （TP） were chosen as water quality indices in the two model simulations. The modelled results show that the major reasons for degraded rivers remain petroleum and non-point source pollution. Tidal water also has a critical effect on the variation of water quality. The sensitivity analysis identifies that flow rate, point load and diffuse load are the most sensitive parameters for the four water quality indices in the revised QUAL2K simulation. Uncertainty analysis based on a Monte Carlo simulation gives the probability distribution of the four wa- ter quality indices at two locations （6.50 km and 44.84 km from the river mouth）. The statistical outcomes indicate that the observed data fall within the 90% confidence intervals at all sites measured, and show that the revised QUAL2K gives better results in simulating the water quality of a tidal fiver.展开更多
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.11074233） the National Basic Research Program of China （No.2012CB215405）, and the Specialized Research Fund for the Doctoral Program of Higher Education （No.20113402110038）.
文摘The conformations for leucine （Leu） hydrated with one to three water molecules, Leu-（H2O）n （n=1-3）, were carefully searched by considering the trial structures generated by all possible combinations of rotamers of Leu combined with all likely hydration modes. The structures were optimized at the BHandHLYP/6-31＋G^＊ level and the single point energies were calculated at the BHandHLYP/6-311＋＋G^＊＊ level. Good correspondence between the conformations of Leu-（H2O）n and bare Leu is found, showing that the conformations of Leu-（H2O）n may be efficiently and reliably determined by the hydration of Leu conformers. The simulated IR spectra of canonical and zwitterionic conformers of Leu-（H2O）n are compared with the experimental result of Leu in aqueous solution. The IR spectrum of zwitterionic Leu- （H2O）3 provides the best description of the experiment. The result demonstrates that the IR spectrum of solute in solution may be simulated by the solute hydrated with an adequate number of water molecules in the gas phase.
基金Supported by the National Natural Science Foundation of China (Nos.20236020, 20325621), the Talent Training Program of theBeijing City (No.9558103500), and the Fok Ying Tung Foundation (No.81063).
文摘The formation of BaTiO3 nanoparticles via the reaction of BaCl2, TiCl4 and NaOH in aqueous solution has been systematically studied. The formation of BaTiO3 from the ionic precursors has been elucidated to be a very rapid process, occurring at temperature higher than 60℃. Furthermore, the particle size could be controlled by the proper selection of the synthesis conditions (e.g. reactant concentration of 0.5—1.0mol·L-1, temperature of 80— 95℃ and pH≥13). A two-step precipitation mechanism was proposed. The first stage of the synthesis involved the formation of amorphous Ti-rich gel phase. The second stage of the synthesis was the reaction between the amor-phous phase and the solution-based Ba2+ ions, which led to the crystallization of BaTiO3. Based on the particle for-mation mechanism, a novel method, high gravity reactive precipitation, was proposed and used to mass production of BaTiO3 of average particle size of about 60 nm and with narrow particle size distribution. Because it could break up the amorphous Ti-rich gel into small pieces, intensify mass transfer, promote the reaction rate of amorphous Ti-rich gel with Ba2+ ions.
基金Under the auspices of Water Pollution Control and Management Key Project of Science and Technology of China(No.2013ZX07202-007)Liaoning Hundred-Thousand-Ten Thousand Talents Program
文摘Rivers in the Liaohe River Estuary area have been seriously polluted by discharges of wastewater containing petroleum pol- lutants and nutrients. In this paper, The Enhanced Stream Water Quality Model （QUAL2K） and its revised model as well as One-dimensional Tide Mean Model （1D model） were applied to predict and assess the water quality of the tidal fiver reach of the Liaohe River Estuary. Dissolved oxygen （DO）, biochemical oxygen demand （BODs）, ammonia nitrogen （NH3-N） and total phosphorus （TP） were chosen as water quality indices in the two model simulations. The modelled results show that the major reasons for degraded rivers remain petroleum and non-point source pollution. Tidal water also has a critical effect on the variation of water quality. The sensitivity analysis identifies that flow rate, point load and diffuse load are the most sensitive parameters for the four water quality indices in the revised QUAL2K simulation. Uncertainty analysis based on a Monte Carlo simulation gives the probability distribution of the four wa- ter quality indices at two locations （6.50 km and 44.84 km from the river mouth）. The statistical outcomes indicate that the observed data fall within the 90% confidence intervals at all sites measured, and show that the revised QUAL2K gives better results in simulating the water quality of a tidal fiver.
