Semi-empirical method PM3 was used to study the geometry and vibrational spectrum of N-(2-hydroxy-l-naphthyl-methylene)-l-pyrenamine (NPY) with the intermediate hydrogen bond. Results are comparable to experimentation...Semi-empirical method PM3 was used to study the geometry and vibrational spectrum of N-(2-hydroxy-l-naphthyl-methylene)-l-pyrenamine (NPY) with the intermediate hydrogen bond. Results are comparable to experimentations. Based on results of both NPY and its model, N-(2-hydroxy-l-naphthyl-methylene)aniline, it was found that the N-(2-hydroxy-l-naphthyl-methylene) group is principally responsible for the special hydrogen bonding through conjugation effect.展开更多
The integration of refinery and petrochemical units(IRPUs)has become an inevitable choice for the sustainable development of petrochemical industry.The utilization efficiency of petroleum resources could be improved o...The integration of refinery and petrochemical units(IRPUs)has become an inevitable choice for the sustainable development of petrochemical industry.The utilization efficiency of petroleum resources could be improved obviously through IRPUs.However,integrating economic and environmental impacts into the model of IRPUs is still a grand challenge.Herein,a model called TEA-GHG-OPWM(Techno-Economic Analysis and GreenHouse Gases Oriented Plant-Wide Model)has been established on Aspen HYSYSTM platform to calculate the energy consumption,the technoeconomic performance,and the GHG emissions for two different kinds of schemes,viz,:VRHCU(Vacuum Residue Hydrocracking Unit)and VRDS-RFCC(Vacuum Residue Desulfurization and Residue Fluid Catalytic Cracking).Furthermore,a novel processing pathway named VGOHDT-HTMP-DC(Vacuum Gas Oil Hydrotreating,Hydrogenation and TMP coupling process and Delayed Coking)has also been developed to find methods to improve the economic performance based on a ten-million-CNY output value(TMYOV)and a reduced GHG emissions.Our results demonstrate that VRHCRU could consume more energy and emit more GHG(877.11 t of CO2 eq·TMYOV^-1·h^-1)than VRDS-RFCC(817.03 t of CO2 eq·TMYOV^-1·h^-1)and VGOHDT-HTMP-DC(721.96 t of CO2 eq·TMYOV^-1·h^-1),while obtaining a higher mass yield of petrochemicals.The VGOHDT-HTMP-DC process exhibits the lowest feedstock consumption,hydrogen consumption,energy consumption,and GHG emissions,indicating that VGOHDT-HTMP-DC has both well economic and environmentally friendly performance.展开更多
文摘Semi-empirical method PM3 was used to study the geometry and vibrational spectrum of N-(2-hydroxy-l-naphthyl-methylene)-l-pyrenamine (NPY) with the intermediate hydrogen bond. Results are comparable to experimentations. Based on results of both NPY and its model, N-(2-hydroxy-l-naphthyl-methylene)aniline, it was found that the N-(2-hydroxy-l-naphthyl-methylene) group is principally responsible for the special hydrogen bonding through conjugation effect.
基金The research was supported by the National Natural Science Foundation of China(21978325 and 21776312)the Fundamental Research Funds for the Central Universities(20CX06073A,20CX06095A,and 20CX06096A).
文摘The integration of refinery and petrochemical units(IRPUs)has become an inevitable choice for the sustainable development of petrochemical industry.The utilization efficiency of petroleum resources could be improved obviously through IRPUs.However,integrating economic and environmental impacts into the model of IRPUs is still a grand challenge.Herein,a model called TEA-GHG-OPWM(Techno-Economic Analysis and GreenHouse Gases Oriented Plant-Wide Model)has been established on Aspen HYSYSTM platform to calculate the energy consumption,the technoeconomic performance,and the GHG emissions for two different kinds of schemes,viz,:VRHCU(Vacuum Residue Hydrocracking Unit)and VRDS-RFCC(Vacuum Residue Desulfurization and Residue Fluid Catalytic Cracking).Furthermore,a novel processing pathway named VGOHDT-HTMP-DC(Vacuum Gas Oil Hydrotreating,Hydrogenation and TMP coupling process and Delayed Coking)has also been developed to find methods to improve the economic performance based on a ten-million-CNY output value(TMYOV)and a reduced GHG emissions.Our results demonstrate that VRHCRU could consume more energy and emit more GHG(877.11 t of CO2 eq·TMYOV^-1·h^-1)than VRDS-RFCC(817.03 t of CO2 eq·TMYOV^-1·h^-1)and VGOHDT-HTMP-DC(721.96 t of CO2 eq·TMYOV^-1·h^-1),while obtaining a higher mass yield of petrochemicals.The VGOHDT-HTMP-DC process exhibits the lowest feedstock consumption,hydrogen consumption,energy consumption,and GHG emissions,indicating that VGOHDT-HTMP-DC has both well economic and environmentally friendly performance.
