In order to investigate the influence of hydrogenation degree and structural variety on reaction trend of polyaro- matic hydrocarbons (PAHs) in resins and asphaltenes portion of heavy oil, a series of PAHs with differ...In order to investigate the influence of hydrogenation degree and structural variety on reaction trend of polyaro- matic hydrocarbons (PAHs) in resins and asphaltenes portion of heavy oil, a series of PAHs with different hydrogenation degree were selected as model compounds to simulate their different hydrogenation stage, and the PAHs thermal cracking reaction was simulated based on free radical mechanism by the density functional theory (DFT) to search for reactions'transition state. By comparing the dynamic data obtained from reaction simulation, it is showed that processing difficulty could rise with increasing condensed aromatic ring number, and hydrogenation could promote ring cleavage reaction, but excessive hydrogenation would decrease the oil conversion rate to reduce light-end products. In conclusion, proper hydrogenation was quite critical in promoting light-end products conversion efficiency and saving the processing cost as well. Operational instructions were given based on both PAHs hydrogenation performance and conclusions were drawn up from reaction simulation results.展开更多
Since the last century, China has carried out the reform of public utilities in the ninety time, and has achieved many positive results. The quality and efficiency of public goods supply is greatly improved. The gover...Since the last century, China has carried out the reform of public utilities in the ninety time, and has achieved many positive results. The quality and efficiency of public goods supply is greatly improved. The government has changed the role of producer and provider from the past to the role of provider and regulator, which effectively promoted the development of the privatization of public utilities. However, in the achievements there has also been some problems, such as too much emphasis on efficiency to the neglect of social justice and the government's public responsibility "efficiency generalization" problem that requires our attention.展开更多
The product channels and mechanisms of the C2HC12+O2 reaction are investigated by step-scan time-resolved Fourier transform infrared emission spectroscopy and the G3MP2// B3LYP/6-311G(d,p) level of electronic struc...The product channels and mechanisms of the C2HC12+O2 reaction are investigated by step-scan time-resolved Fourier transform infrared emission spectroscopy and the G3MP2// B3LYP/6-311G(d,p) level of electronic structure calculations. Vibrationally excited products of HCI, CO, and CO2 are observed in the IR emission spectra and the product vibrational state distribution are determined which shows that HCI and CO are vibrationally excited with the nascent average vibrational energy estimated to be 59.8 and 51.8 kJ/mol respectively. In combination with the G3MP2//B3LYP/6-311G(d,p) calculations, the reaction mechanisms have been characterized and the energetically favorable reaction pathways have been suggested.展开更多
基金sapported by China Petro-chemical Corporation(SINOPEC)(Contact No.112101)
文摘In order to investigate the influence of hydrogenation degree and structural variety on reaction trend of polyaro- matic hydrocarbons (PAHs) in resins and asphaltenes portion of heavy oil, a series of PAHs with different hydrogenation degree were selected as model compounds to simulate their different hydrogenation stage, and the PAHs thermal cracking reaction was simulated based on free radical mechanism by the density functional theory (DFT) to search for reactions'transition state. By comparing the dynamic data obtained from reaction simulation, it is showed that processing difficulty could rise with increasing condensed aromatic ring number, and hydrogenation could promote ring cleavage reaction, but excessive hydrogenation would decrease the oil conversion rate to reduce light-end products. In conclusion, proper hydrogenation was quite critical in promoting light-end products conversion efficiency and saving the processing cost as well. Operational instructions were given based on both PAHs hydrogenation performance and conclusions were drawn up from reaction simulation results.
文摘Since the last century, China has carried out the reform of public utilities in the ninety time, and has achieved many positive results. The quality and efficiency of public goods supply is greatly improved. The government has changed the role of producer and provider from the past to the role of provider and regulator, which effectively promoted the development of the privatization of public utilities. However, in the achievements there has also been some problems, such as too much emphasis on efficiency to the neglect of social justice and the government's public responsibility "efficiency generalization" problem that requires our attention.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.20733005, No.20673126, and No.20973179), the National Basic Research Program of China (No.2007CB815200 and No.2007AA02Z116), and the Chinese Academy of Sciences.
文摘The product channels and mechanisms of the C2HC12+O2 reaction are investigated by step-scan time-resolved Fourier transform infrared emission spectroscopy and the G3MP2// B3LYP/6-311G(d,p) level of electronic structure calculations. Vibrationally excited products of HCI, CO, and CO2 are observed in the IR emission spectra and the product vibrational state distribution are determined which shows that HCI and CO are vibrationally excited with the nascent average vibrational energy estimated to be 59.8 and 51.8 kJ/mol respectively. In combination with the G3MP2//B3LYP/6-311G(d,p) calculations, the reaction mechanisms have been characterized and the energetically favorable reaction pathways have been suggested.