Based on QSPR of alcohol and ether organic compounds in water,geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G＊ level for 73 alcohol and ether organic compounds.Linear ...Based on QSPR of alcohol and ether organic compounds in water,geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G＊ level for 73 alcohol and ether organic compounds.Linear relationships between infinite dilution activity coef-ficient（lnγ∞） of alcohols and ethers in water and theoretical descriptors of the molecular structure were established by multiple regression method.The result shows that the parameters derived from molecular electrostatic potential together with molecular surface area can be preferably used to express the quantitative structure-lnγ∞ relationship of alcohols and ethers in water.This reveals that this model has good predictive capabilities（RCV=0.969）.The molecular electrostatic potential has also been proved to have the general applicability in QSPR model of alcohol and ether organic compounds about γ∞ in water.The QSPR model established may provide a new powerful method for predicting γ∞ of organic compounds in aqueous systems.展开更多
The recent studies of direct alcohol/ether synthesis process in slurry reactors were reviewed,and the research work in our laboratory was carried out in this paper.a global kinetics model for direct dimethyl ether(DME...The recent studies of direct alcohol/ether synthesis process in slurry reactors were reviewed,and the research work in our laboratory was carried out in this paper.a global kinetics model for direct dimethyl ether(DME)synthesis from syngas over a novel Cu-Zn-Al-Zr slurry catalyst was established according to the total of 25 experimental data,and a steady-state one-dimensional mathematical model was further developed in bubble column slurry reactor(BCSR),which was assumed that the bubble phase was plug flow,and the liquid phase was fully mixed flow.The numerical simulations of reactor design of 100000 t/a dimethyl ether pilot plant indicate that higher pressure and lower temperature were favorable to the increase of CO conversion,selectivity of dimethyl ether,product yield and height of slurry bed.The optimal operating conditions for DME synthesis process were obtained:reaction temperature at 240℃,reactor pressure at 5 MPa and reactor diameter of 2.5 m.展开更多
文摘Based on QSPR of alcohol and ether organic compounds in water,geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G＊ level for 73 alcohol and ether organic compounds.Linear relationships between infinite dilution activity coef-ficient（lnγ∞） of alcohols and ethers in water and theoretical descriptors of the molecular structure were established by multiple regression method.The result shows that the parameters derived from molecular electrostatic potential together with molecular surface area can be preferably used to express the quantitative structure-lnγ∞ relationship of alcohols and ethers in water.This reveals that this model has good predictive capabilities（RCV=0.969）.The molecular electrostatic potential has also been proved to have the general applicability in QSPR model of alcohol and ether organic compounds about γ∞ in water.The QSPR model established may provide a new powerful method for predicting γ∞ of organic compounds in aqueous systems.
基金supported by a grant from the Major State Basic Research Development Program of China(973 Program,No.2005CB221205).
文摘The recent studies of direct alcohol/ether synthesis process in slurry reactors were reviewed,and the research work in our laboratory was carried out in this paper.a global kinetics model for direct dimethyl ether(DME)synthesis from syngas over a novel Cu-Zn-Al-Zr slurry catalyst was established according to the total of 25 experimental data,and a steady-state one-dimensional mathematical model was further developed in bubble column slurry reactor(BCSR),which was assumed that the bubble phase was plug flow,and the liquid phase was fully mixed flow.The numerical simulations of reactor design of 100000 t/a dimethyl ether pilot plant indicate that higher pressure and lower temperature were favorable to the increase of CO conversion,selectivity of dimethyl ether,product yield and height of slurry bed.The optimal operating conditions for DME synthesis process were obtained:reaction temperature at 240℃,reactor pressure at 5 MPa and reactor diameter of 2.5 m.
