The objective of this study is to investigate the differences in organic compounds that are present in hospital and municipal wastewater samples. Two samples with the same COD （chemical oxygen demand） values were ch...The objective of this study is to investigate the differences in organic compounds that are present in hospital and municipal wastewater samples. Two samples with the same COD （chemical oxygen demand） values were chosen for this study. The results have shown that both samples consist of the same compounds with low molecular weights and high polarities in high concentrations. The hospital wastewater consisted of more compounds arithmetically. Differences were found in the organic compound with low molecular weight and low polarities. Pharmaceutical compounds such as caffeine, acetanilide and phenacetin were detected only in the hospital wastewater.展开更多
This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Pr...This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.展开更多
Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene v...Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.展开更多
文摘The objective of this study is to investigate the differences in organic compounds that are present in hospital and municipal wastewater samples. Two samples with the same COD （chemical oxygen demand） values were chosen for this study. The results have shown that both samples consist of the same compounds with low molecular weights and high polarities in high concentrations. The hospital wastewater consisted of more compounds arithmetically. Differences were found in the organic compound with low molecular weight and low polarities. Pharmaceutical compounds such as caffeine, acetanilide and phenacetin were detected only in the hospital wastewater.
基金the National Natural Science Foundation of China (21290194)
文摘This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.
基金supported by the National Natural Science Foundation of China(21274065,20804020,21001065)National Basic Research Program of China(2009CB930601)+1 种基金Natural Science Foundation of Jiangsu Province(BK2011751)A project funded by the priority academic program development of Jiangsu higher education institutions,and Scientific Re-search Foundation of Nanjing University of Posts and Telecommunications(NY210017,NY210046)
文摘Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.
