The production and separation of optimal molecules in diesel fuels require a systematic property evaluation for the containing molecules.This paper evaluates the diesel molecules based on four key quality indicators:l...The production and separation of optimal molecules in diesel fuels require a systematic property evaluation for the containing molecules.This paper evaluates the diesel molecules based on four key quality indicators:low-temperature fluidity,cleanliness,ignition,and power performance.We established the corresponding quantitative structure-property relationship models for corresponding properties,which are freezing point,yield sooting index,cetane number,and combustion heat.The models were applied for the screening of the high-performance molecules that is suitable for diesel.The molecular performance distribution of the conventional diesel and biodiesel were also compared.Moreover,we analyzed the effect of different transformation paths on molecular properties,giving guidance on the conversion process design.展开更多
The geometries of molecules H_3AXAH_3(X=O,S,Se and A=C,Si)have been optimized using STO-3G ab initio calculations and gradient method and the results are in good agreement with reported experimental values.From the ST...The geometries of molecules H_3AXAH_3(X=O,S,Se and A=C,Si)have been optimized using STO-3G ab initio calculations and gradient method and the results are in good agreement with reported experimental values.From the STO-3G optimized geometries,we have also calculated the electronic structures of these molecules using 4-31G and 6-31G basis sets to obtain the MO energies. atomic net charges and dipole moments.The ionization potentials calculated by 6-31G basis set are in good agreement with experimental values.展开更多
基金supported by the National Natural Science Foundation of China(No.22021004and U19B2002)
文摘The production and separation of optimal molecules in diesel fuels require a systematic property evaluation for the containing molecules.This paper evaluates the diesel molecules based on four key quality indicators:low-temperature fluidity,cleanliness,ignition,and power performance.We established the corresponding quantitative structure-property relationship models for corresponding properties,which are freezing point,yield sooting index,cetane number,and combustion heat.The models were applied for the screening of the high-performance molecules that is suitable for diesel.The molecular performance distribution of the conventional diesel and biodiesel were also compared.Moreover,we analyzed the effect of different transformation paths on molecular properties,giving guidance on the conversion process design.
基金Work supported by the National Natural Science Foundation of China.
文摘The geometries of molecules H_3AXAH_3(X=O,S,Se and A=C,Si)have been optimized using STO-3G ab initio calculations and gradient method and the results are in good agreement with reported experimental values.From the STO-3G optimized geometries,we have also calculated the electronic structures of these molecules using 4-31G and 6-31G basis sets to obtain the MO energies. atomic net charges and dipole moments.The ionization potentials calculated by 6-31G basis set are in good agreement with experimental values.
